3-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 467863
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H19FN6O/c19-12-2-1-10-7-11(17(26)23-15(10)8-12)9-22-16-13-3-5-21-6-4-14(13)24-18(20)25-16/h1-2,7-8,21H,3-6,9H2,(H,23,26)(H3,20,22,24,25)
• InChIKey: LYFFIWJPBGZTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.095706
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.422078
• LogD (pH = 7.4): -0.92123467
• Log P: 1.2567538
• 摩尔折射率: 101.9769 cm^3
• 极化性: 35.775322 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3