N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(methylamino)-N-propylpyridine-4-carboxamide

• ChemBase编号: 539795
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(ncc1)NC)CCC
• Canonical SMILES: CCCN(C(=O)c1ccnc(c1)NC)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-4-8-20(11-14-18-7-9-19(14)3)15(21)12-5-6-17-13(10-12)16-2/h5-7,9-10H,4,8,11H2,1-3H3,(H,16,17)
• InChIKey: SMXNEYFQCQLEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(methylamino)-N-propylpyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylisonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26780048
• LogD (pH = 7.4): 0.8841033
• Log P: 0.9029774
• 摩尔折射率: 84.3439 cm^3
• 极化性: 30.784658 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: 1.15
• LOG S: -2.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6