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

• ChemBase编号: 442331
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ncccc3)N(C)C)CC2)n(cnc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cncn1C)c1ccccn1)C
• InChI: InChI=1S/C19H21N7O/c1-24(2)18-13-7-9-26(19(27)16-10-20-12-25(16)3)11-15(13)22-17(23-18)14-6-4-5-8-21-14/h4-6,8,10,12H,7,9,11H2,1-3H3
• InChIKey: UDSDTQGRDJIXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(1-methyl-1H-imidazole-5-carbonyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(3-methylimidazole-4-carbonyl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(1-methyl-1H-imidazol-5-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): 1.3475338
• LogD (pH = 7.4): 1.4693661
• Log P: 1.4712976
• 摩尔折射率: 114.3474 cm^3
• 极化性: 38.551186 Å^3
• 极化表面积: 80.04 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: -0.04
• LOG S: -3.13
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3