N-ethyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 864800
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(N2CC(C(=O)NCC)CC2)nc(nc(c1)C(C)C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-5-16-15(20)12-6-7-19(9-12)14-8-13(10(2)3)17-11(4)18-14/h8,10,12H,5-7,9H2,1-4H3,(H,16,20)
• InChIKey: HRXZLWFQUXIWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(6-isopropyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(6-isopropyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.546273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1672165
• LogD (pH = 7.4): 2.272769
• Log P: 2.3470213
• 摩尔折射率: 80.9761 cm^3
• 极化性: 30.257868 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.06
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4