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

• ChemBase编号: 621084
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1cc(cnc1)C)CC2)N(C)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-14-9-16(12-23-10-14)21(28)27-8-6-17-18(13-27)24-19(25-20(17)26(2)3)15-5-4-7-22-11-15/h4-5,7,9-12H,6,8,13H2,1-3H3
• InChIKey: WKAWITMLOIRQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(5-methylpyridine-3-carbonyl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(5-methylpyridine-3-carbonyl)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(5-methylpyridin-3-yl)carbonyl]-2-pyridin-3-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: 0
• LogD (pH = 5.5): 2.3878126
• LogD (pH = 7.4): 2.424323
• Log P: 2.4247994
• 摩尔折射率: 119.8747 cm^3
• 极化性: 40.822136 Å^3
• 极化表面积: 75.11 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: 0
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3