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

• ChemBase编号: 603014
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(N(CCn2c(ncc2)C)C)nccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cccnc1N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H21N5O/c1-4-16-15(21)13-6-5-7-18-14(13)19(3)10-11-20-9-8-17-12(20)2/h5-9H,4,10-11H2,1-3H3,(H,16,21)
• InChIKey: QWUWXGCQRVGBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.220754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24433303
• LogD (pH = 7.4): 0.6755273
• Log P: 0.91919076
• 摩尔折射率: 83.7481 cm^3
• 极化性: 30.71165 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6