N-(butan-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 429482
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(N(Cc1cnccc1)C(CC)C)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H22N4O/c1-4-13(2)23(12-15-6-5-9-20-11-15)19(24)16-7-8-17-18(10-16)22-14(3)21-17/h5-11,13H,4,12H2,1-3H3,(H,21,22)
• InChIKey: YXSGWIRJNURZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(sec-butyl)-2-methyl-N-(pyridin-3-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1314936
• LogD (pH = 7.4): 2.4771667
• Log P: 2.4832673
• 摩尔折射率: 94.4281 cm^3
• 极化性: 37.15571 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.68
• LOG S: -2.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5