N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 648536
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)[nH]c1)CCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-25(12-9-17-6-2-3-10-21-17)19-15(5-4-11-22-19)13-24-20(27)16-7-8-18(26)23-14-16/h2-8,10-11,14H,9,12-13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IDMCDSCDUZUKEF-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]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.061617743
• LogD (pH = 7.4): 0.8725799
• Log P: 0.9032366
• 摩尔折射率: 104.5941 cm^3
• 极化性: 38.809444 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -1.81
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7