3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]propanamide

• ChemBase编号: 497926
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(cc(n1)CC)CCC(=O)N)N1CCCC1
• Canonical SMILES: CCc1cc(CCC(=O)N)nc(n1)N1CCCC1
• InChI: InChI=1S/C13H20N4O/c1-2-10-9-11(5-6-12(14)18)16-13(15-10)17-7-3-4-8-17/h9H,2-8H2,1H3,(H2,14,18)
• InChIKey: BWUPFSPJUCLXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]propanamide
• IUPAC传统名: 3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]propanamide
• 别名: 3-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.033533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2173135
• LogD (pH = 7.4): 1.2234799
• Log P: 1.2235591
• 摩尔折射率: 71.1633 cm^3
• 极化性: 26.659422 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.03
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5