N,N-dimethyl-2-(pyridin-4-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 395530
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1[nH]ccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc[nH]1)c1ccncc1)C
• InChI: InChI=1S/C19H20N6O/c1-24(2)18-14-7-11-25(19(26)15-4-3-8-21-15)12-16(14)22-17(23-18)13-5-9-20-10-6-13/h3-6,8-10,21H,7,11-12H2,1-2H3
• InChIKey: BVGGBXXFUCRZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(pyridin-4-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-(pyridin-4-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-pyridin-4-yl-7-(1H-pyrrol-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.56

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.750156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0305648
• LogD (pH = 7.4): 2.0579288
• Log P: 2.0582886
• 摩尔折射率: 111.6267 cm^3
• 极化性: 37.666027 Å^3
• 极化表面积: 78.01 Å^2