2-(4-methyl-1H-pyrazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

• ChemBase编号: 408464
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C(n2ncc(c2)C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C20H27N7O2/c1-13-10-22-27(11-13)14(2)18(28)26-9-6-16-15(12-26)17(24-20(21-3)23-16)19(29)25-7-4-5-8-25/h10-11,14H,4-9,12H2,1-3H3,(H,21,23,24)
• InChIKey: OQLQLJDWRDLLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.846166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7134468
• LogD (pH = 7.4): 0.7135619
• Log P: 0.7135634
• 摩尔折射率: 122.386 cm^3
• 极化性: 40.742 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: -0.78
• LOG S: -2.74
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4