N-[3-({[(4-methoxy-3-methylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 649279
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cc(c(cc1)OC)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1C)CNCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H30N4O3/c1-19-13-20(8-9-25(19)34-2)17-28-18-21-14-22(27(33)31-11-5-6-12-31)16-23(15-21)30-26(32)24-7-3-4-10-29-24/h3-4,7-10,13-16,28H,5-6,11-12,17-18H2,1-2H3,(H,30,32)
• InChIKey: CXQQVZWHERGGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4-methoxy-3-methylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-({[(4-methoxy-3-methylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]pyridine-2-carboxamide
• 别名: N-[3-{[(4-methoxy-3-methylbenzyl)amino]methyl}-5-(1-pyrrolidinylcarbonyl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.835394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0613612
• LogD (pH = 7.4): 2.7954023
• Log P: 3.5756705
• 摩尔折射率: 134.8404 cm^3
• 极化性: 50.591667 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -5.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7