1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 722953
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(N2CC(C(=O)NC)CC2)nc(ncc1CC)C
• Canonical SMILES: CNC(=O)C1CCN(C1)c1nc(C)ncc1CC
• InChI: InChI=1S/C13H20N4O/c1-4-10-7-15-9(2)16-12(10)17-6-5-11(8-17)13(18)14-3/h7,11H,4-6,8H2,1-3H3,(H,14,18)
• InChIKey: SFNWVLGCPOMRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.540188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8725532
• LogD (pH = 7.4): 1.5111907
• Log P: 1.530924
• 摩尔折射率: 72.0768 cm^3
• 极化性: 26.58327 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3