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

• ChemBase编号: 654752
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1c(ccnc1)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cnccc1C)c1ccccn1)C
• InChI: InChI=1S/C21H22N6O/c1-14-7-10-22-12-16(14)21(28)27-11-8-15-18(13-27)24-19(25-20(15)26(2)3)17-6-4-5-9-23-17/h4-7,9-10,12H,8,11,13H2,1-3H3
• InChIKey: RCFZQAHHGYYXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(4-methylpyridine-3-carbonyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(4-methylpyridine-3-carbonyl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(4-methylpyridin-3-yl)carbonyl]-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: 0
• LogD (pH = 5.5): 2.7638977
• LogD (pH = 7.4): 2.8112683
• Log P: 2.8119125
• 摩尔折射率: 119.5027 cm^3
• 极化性: 40.827744 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: 0.74
• LOG S: -2.56
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3