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

• ChemBase编号: 517338
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1[nH]ccc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc[nH]1)c1ccccn1)C
• InChI: InChI=1S/C19H20N6O/c1-24(2)18-13-8-11-25(19(26)15-7-5-10-21-15)12-16(13)22-17(23-18)14-6-3-4-9-20-14/h3-7,9-10,21H,8,11-12H2,1-2H3
• InChIKey: BRRJQVHOUSZGJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4440076
• LogD (pH = 7.4): 2.4453838
• Log P: 2.4454017
• 摩尔折射率: 111.2547 cm^3
• 极化性: 37.674328 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.72
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3