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

• ChemBase编号: 728495
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(CNC(=O)c2[nH]ccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc[nH]1)CCc1ccccn1
• InChI: InChI=1S/C19H21N5O/c1-24(13-9-16-7-2-3-10-20-16)18-15(6-4-12-22-18)14-23-19(25)17-8-5-11-21-17/h2-8,10-12,21H,9,13-14H2,1H3,(H,23,25)
• InChIKey: MXWXZVJFERIIBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.117187
• LogD (pH = 7.4): 2.0516276
• Log P: 2.0820348
• 摩尔折射率: 98.5001 cm^3
• 极化性: 36.688652 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7