2-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 741992
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-13-10-18(22-14(2)21-13)20(26)25-9-5-6-15(12-25)11-19-23-16-7-3-4-8-17(16)24-19/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,24)
• InChIKey: IJICUAXNKUFTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1720862
• LogD (pH = 7.4): 2.4043722
• Log P: 2.4084213
• 摩尔折射率: 100.0835 cm^3
• 极化性: 39.138344 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3