N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(dimethylamino)pyridine-3-carboxamide

• ChemBase编号: 371356
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-22(2)16-8-7-12(11-19-16)17(23)18-10-9-15-20-13-5-3-4-6-14(13)21-15/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: KASUHIPOMSXGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.805133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5235001
• LogD (pH = 7.4): 1.8479804
• Log P: 1.8533016
• 摩尔折射率: 90.1678 cm^3
• 极化性: 34.679096 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5