5-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-chloro-1,2-dihydropyridin-2-one

• ChemBase编号: 676904
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1cc(c(=O)[nH]c1)Cl)CC2)N(C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C17H21ClN6O2/c1-22(2)14-11-5-6-24(9-13(11)20-17(21-14)23(3)4)16(26)10-7-12(18)15(25)19-8-10/h7-8H,5-6,9H2,1-4H3,(H,19,25)
• InChIKey: RQRJXHKFNBRWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-chloro-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-3-chloro-1H-pyridin-2-one
• 别名: 5-{[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-3-chloropyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.618022
• LogD (pH = 7.4): 1.1453123
• Log P: 1.1647654
• 摩尔折射率: 103.6324 cm^3
• 极化性: 37.15106 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 0.38
• LOG S: -2.27
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3