N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 351286
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2[nH]ccc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-23(14-15-7-3-2-4-8-15)18-16(9-5-12-21-18)13-22-19(24)17-10-6-11-20-17/h2-12,20H,13-14H2,1H3,(H,22,24)
• InChIKey: WUBPDBZMHQXBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.789526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2926884
• LogD (pH = 7.4): 2.9575436
• Log P: 2.9812226
• 摩尔折射率: 96.4798 cm^3
• 极化性: 35.82294 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6