N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 702226
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c([nH]c2c1cc(C(=O)N(C(Cc1nccc(c1)C)C)C)cc2)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2c(c1)nc([nH]2)C)C)C
• InChI: InChI=1S/C19H22N4O/c1-12-7-8-20-16(9-12)10-13(2)23(4)19(24)15-5-6-17-18(11-15)22-14(3)21-17/h5-9,11,13H,10H2,1-4H3,(H,21,22)
• InChIKey: UHPCYWFZWKPBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.99

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.204103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9563663
• LogD (pH = 7.4): 2.4274848
• Log P: 2.435843
• 摩尔折射率: 94.3739 cm^3
• 极化性: 37.078156 Å^3
• 极化表面积: 61.88 Å^2