2-chloro-4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase编号: 499848
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(c(cc1)O)Cl)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H19ClN4O2/c1-10-19-14-9-22(7-6-12(14)16(20-10)21(2)3)17(24)11-4-5-15(23)13(18)8-11/h4-5,8,23H,6-7,9H2,1-3H3
• InChIKey: YQGHVOMBGIEIMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9594088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6246243
• LogD (pH = 7.4): 2.2550547
• Log P: 2.7166348
• 摩尔折射率: 95.1463 cm^3
• 极化性: 34.876842 Å^3
• 极化表面积: 69.56 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: 1.36
• LOG S: -2.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2