4-(hydroxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide

• ChemBase编号: 338209
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(ncc1)C)CCC(NC(=O)c1nccc(c1)CO)c1ccccc1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-21-10-12-24(15)11-8-18(17-5-3-2-4-6-17)23-20(26)19-13-16(14-25)7-9-22-19/h2-7,9-10,12-13,18,25H,8,11,14H2,1H3,(H,23,26)
• InChIKey: GTPUTDPWBHTKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide
• 别名: 4-(hydroxymethyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3097092
• LogD (pH = 7.4): 1.0776697
• Log P: 1.3225819
• 摩尔折射率: 99.8495 cm^3
• 极化性: 38.011105 Å^3
• 极化表面积: 80.04 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: 0.85
• LOG S: -2.48
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7