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

• ChemBase编号: 354980
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(C(=O)N2Cc3c(C(=O)N4CCCC4)nc(nc3CC2)NC)c(nn(c1)CC)C
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C20H27N7O2/c1-4-27-12-14(13(2)24-27)18(28)26-10-7-16-15(11-26)17(23-20(21-3)22-16)19(29)25-8-5-6-9-25/h12H,4-11H2,1-3H3,(H,21,22,23)
• InChIKey: GSHMOOTVTXZHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(1-ethyl-3-methylpyrazole-4-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29900065
• LogD (pH = 7.4): 0.29915354
• Log P: 0.29915547
• 摩尔折射率: 123.3626 cm^3
• 极化性: 40.458927 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.99
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4