5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 777280
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(c3cc(nc(c3)C)C)CC1)cc2)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H23N5O/c1-13-10-17(11-14(2)21-13)24-6-8-25(9-7-24)20(26)16-4-5-18-19(12-16)23-15(3)22-18/h4-5,10-12H,6-9H2,1-3H3,(H,22,23)
• InChIKey: JXCTYFYKOAAZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7289974
• LogD (pH = 7.4): -0.1533444
• Log P: 1.4638689
• 摩尔折射率: 101.8557 cm^3
• 极化性: 39.241325 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2