2-amino-7-(6-chloro-2-methylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 316462
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c3c(nc(c1)C)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C18H16ClN5O2/c1-9-6-13(12-7-10(19)2-3-14(12)21-9)17(26)24-5-4-11-15(8-24)22-18(20)23-16(11)25/h2-3,6-7H,4-5,8H2,1H3,(H3,20,22,23,25)
• InChIKey: UCMMFPALGULHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(6-chloro-2-methylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(6-chloro-2-methylquinoline-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(6-chloro-2-methylquinolin-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9647907
• LogD (pH = 7.4): 0.96653
• Log P: 0.97460234
• 摩尔折射率: 98.1229 cm^3
• 极化性: 37.691383 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.08
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 1