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

• ChemBase编号: 580844
• 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(n2nccc2)CC)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C(n1cccn1)CC
• InChI: InChI=1S/C20H27N7O2/c1-3-16(27-11-6-8-22-27)18(28)26-12-7-15-14(13-26)17(24-20(21-2)23-15)19(29)25-9-4-5-10-25/h6,8,11,16H,3-5,7,9-10,12-13H2,1-2H3,(H,21,23,24)
• InChIKey: VKKQEKVKDQBKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: N-methyl-6-[2-(1H-pyrazol-1-yl)butanoyl]-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): 0.72253954
• LogD (pH = 7.4): 0.7226628
• Log P: 0.7226644
• 摩尔折射率: 121.8688 cm^3
• 极化性: 40.816963 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: -0.71
• LOG S: -2.8
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5