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

• ChemBase编号: 610482
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2c(c(nc(n2)c2ccncc2)N(C)C)CC1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cnc2n1cccc2)c1ccncc1)C
• InChI: InChI=1S/C22H21N7O/c1-27(2)21-16-8-12-28(22(30)18-13-24-19-5-3-4-11-29(18)19)14-17(16)25-20(26-21)15-6-9-23-10-7-15/h3-7,9-11,13H,8,12,14H2,1-2H3
• InChIKey: SUNPRJKKDKQKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{imidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-{imidazo[1,2-a]pyridine-3-carbonyl}-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-N,N-dimethyl-2-pyridin-4-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): 1.8920012
• LogD (pH = 7.4): 2.0011506
• Log P: 2.0026762
• 摩尔折射率: 126.7463 cm^3
• 极化性: 42.919052 Å^3
• 极化表面积: 79.52 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: 1.09
• LOG S: -3.04
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3