2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 581056
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c([nH]c2c1cc(C(=O)NCCNc1nccc(c1)C)cc2)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H19N5O/c1-11-5-6-18-16(9-11)19-7-8-20-17(23)13-3-4-14-15(10-13)22-12(2)21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: MFLTUDRWKUYYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.024931416
• LogD (pH = 7.4): 1.3222313
• Log P: 1.6215906
• 摩尔折射率: 90.8649 cm^3
• 极化性: 34.523724 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.53
• LOG S: -2.76
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5