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

• ChemBase编号: 568993
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C1CCNCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1)C1CCNCCC1
• InChI: InChI=1S/C21H28N6O/c1-26(2)20-16-9-13-27(21(28)15-6-5-10-22-12-8-15)14-18(16)24-19(25-20)17-7-3-4-11-23-17/h3-4,7,11,15,22H,5-6,8-10,12-14H2,1-2H3
• InChIKey: KDFNNHPYJDBXLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1070331
• LogD (pH = 7.4): -0.6408811
• Log P: 2.252712
• 摩尔折射率: 120.9805 cm^3
• 极化性: 42.432472 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3