7-(8-chloroquinoline-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 485200
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: c12c(ncnc1CN(C(=O)c1nc3c(Cl)cccc3cc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H18ClN5O/c1-24(2)18-13-8-9-25(10-16(13)21-11-22-18)19(26)15-7-6-12-4-3-5-14(20)17(12)23-15/h3-7,11H,8-10H2,1-2H3
• InChIKey: LTEHKMPGFDKUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(8-chloroquinoline-2-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(8-chloroquinoline-2-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(8-chloroquinolin-2-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.022771
• LogD (pH = 7.4): 3.0433435
• Log P: 3.0436125
• 摩尔折射率: 102.0903 cm^3
• 极化性: 39.08329 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2