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

• ChemBase编号: 827393
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cn(nc1)CC)CC2)N(C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H23N7O/c1-4-27-12-15(11-22-27)20(28)26-10-7-16-17(13-26)23-18(24-19(16)25(2)3)14-5-8-21-9-6-14/h5-6,8-9,11-12H,4,7,10,13H2,1-3H3
• InChIKey: RNODMBNUHMCUHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8235303
• LogD (pH = 7.4): 1.8509108
• Log P: 1.8512704
• 摩尔折射率: 130.6424 cm^3
• 极化性: 40.375168 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.41
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4