3-(1-methyl-1H-pyrazol-5-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: 341979
• 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(nc1CCN(C2)C(=O)CCc1n(ncc1)C)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C20H27N7O2/c1-21-20-23-16-8-12-27(17(28)6-5-14-7-9-22-25(14)2)13-15(16)18(24-20)19(29)26-10-3-4-11-26/h7,9H,3-6,8,10-13H2,1-2H3,(H,21,23,24)
• InChIKey: DCNIVXVDGFOFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-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]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: N-methyl-6-[3-(1-methyl-1H-pyrazol-5-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: 15.846167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.345668E-4
• LogD (pH = 7.4): -1.9669751E-4
• Log P: -1.94938E-4
• 摩尔折射率: 122.7064 cm^3
• 极化性: 40.738655 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -2.08
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5