N-benzyl-6-(dimethylamino)-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 369255
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N(C(Cc1[nH]cnc1)CO)Cc1ccccc1)c1cnc(N(C)C)cc1
• Canonical SMILES: OCC(N(C(=O)c1ccc(nc1)N(C)C)Cc1ccccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C21H25N5O2/c1-25(2)20-9-8-17(11-23-20)21(28)26(13-16-6-4-3-5-7-16)19(14-27)10-18-12-22-15-24-18/h3-9,11-12,15,19,27H,10,13-14H2,1-2H3,(H,22,24)
• InChIKey: NWDIOHSCGCIAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-(dimethylamino)-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-6-(dimethylamino)-N-[1-hydroxy-3-(3H-imidazol-4-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: N-benzyl-6-(dimethylamino)-N-[2-hydroxy-1-(1H-imidazol-5-ylmethyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.92726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8088007
• LogD (pH = 7.4): 1.3717234
• Log P: 1.4361694
• 摩尔折射率: 110.4004 cm^3
• 极化性: 41.071762 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 8