7-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 524837
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H17ClN6O2/c1-22(2)17-20-12-8-23(6-5-11(12)15(25)21-17)16(26)13-9-24-7-10(18)3-4-14(24)19-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,21,25)
• InChIKey: SKZXARMELFBMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3641053
• LogD (pH = 7.4): 0.38742122
• Log P: 0.3973169
• 摩尔折射率: 99.1858 cm^3
• 极化性: 36.052776 Å^3
• 极化表面积: 82.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.34
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2