5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITR
Thuốc Gốc
Small Molecule
CTHH: C21H22F2N6O
PTK: 412.4358
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H22F2N6O
Phân tử khối
412.4358
Monoisotopic mass
412.182315766
InChI
InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
InChI Key
InChIKey=QCFIRACCCDFXIP-UHFFFAOYSA-N
IUPAC Name
5-({4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile
Traditional IUPAC Name
5-({4'-amino-1'-ethyl-5',8'-difluorospiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile
SMILES
CCN1C2=C(F)C=CC(F)=C2C(N)=NC11CCN(CC1)C(=O)C1=CN=C(CC1)C#N
Độ hòa tan
7.33e-02 g/l
logP
2.74
logS
-3.8
pKa (Strongest Basic)
5.63
PSA
98.08 Å2
Refractivity
108.79 m3·mol-1
Polarizability
41.23 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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