[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITR
Thuốc Gốc
Small Molecule
CTHH: C22H19N7
PTK: 381.4332
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
381.4332
Monoisotopic mass
381.170193643
InChI
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-
InChI Key
InChIKey=AWMNWCNUTIFHRJ-JLPGSUDCSA-N
IUPAC Name
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
Traditional IUPAC Name
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile
SMILES
N#CCC1C=CC(C=C1)=NC1=NC2=CC=CC=C2C(NC2=NNC(=C2)C2CC2)=N1
Độ hòa tan
1.93e-02 g/l
logP
4.8
logS
-4.3
pKa (strongest acidic)
10.41
pKa (Strongest Basic)
3.56
PSA
102.64 Å2
Refractivity
116.81 m3·mol-1
Polarizability
42.45 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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