5-acetyl-2,4-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 384198
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-12-16(13(2)22-17(12)14(3)24)19(25)21-11-15-5-4-6-20-18(15)23-7-9-26-10-8-23/h4-6,22H,7-11H2,1-3H3,(H,21,25)
• InChIKey: TYKFLMALFJIEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.509196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6432637
• LogD (pH = 7.4): 1.2868682
• Log P: 1.3088793
• 摩尔折射率: 101.5354 cm^3
• 极化性: 37.17074 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.67
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5