N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 541635
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(ccn1)C)CN(C(=O)CCc1ccncc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1ccncc1)Cc1nccn1C
• InChI: InChI=1S/C15H20N4O2/c1-18-9-8-17-14(18)12-19(10-11-20)15(21)3-2-13-4-6-16-7-5-13/h4-9,20H,2-3,10-12H2,1H3
• InChIKey: RSWRDFKBMLFNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.573402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9742254
• LogD (pH = 7.4): -0.32836697
• Log P: -0.30895653
• 摩尔折射率: 79.5087 cm^3
• 极化性: 30.485268 Å^3
• 极化表面积: 71.25 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: 1
• Log P: -0.24
• LOG S: -1.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7