5-acetyl-2,4-dimethyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 414014
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-13-18(14(2)23-19(13)15(3)25)20(26)22-12-17(24-9-4-5-10-24)16-7-6-8-21-11-16/h6-8,11,17,23H,4-5,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: RNYIDXIGLZQHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.515543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25529173
• LogD (pH = 7.4): 1.1464821
• Log P: 1.3090874
• 摩尔折射率: 102.9491 cm^3
• 极化性: 38.680653 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.28
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6