2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One
Thuốc Gốc
Small Molecule
CTHH: C16H16N4OS
PTK: 312.389
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
312.389
Monoisotopic mass
312.104481844
InChI
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChI Key
InChIKey=CBFXRTSHUMEYKQ-UHFFFAOYSA-N
IUPAC Name
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one
Traditional IUPAC Name
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3H-quinazolin-4-one
SMILES
NCC1=CC(CSC2=CC=CC=C2)=C2N=C(N)NC(=O)C2=C1
Độ hòa tan
4.62e-02 g/l
logP
1.87
logS
-3.8
pKa (strongest acidic)
11.39
pKa (Strongest Basic)
9.21
PSA
93.5 Å2
Refractivity
92.08 m3·mol-1
Polarizability
33.54 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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