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

• ChemBase编号: 557231
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nc(ncc2)CC)CCCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5/c1-2-18-20-11-10-14(21-18)13-24-12-6-5-9-17(24)19-22-15-7-3-4-8-16(15)23-19/h3-4,7-8,10-11,17H,2,5-6,9,12-13H2,1H3,(H,22,23)
• InChIKey: DQAVXZGENJPKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9297287
• LogD (pH = 7.4): 3.4695022
• Log P: 3.4835196
• 摩尔折射率: 94.7315 cm^3
• 极化性: 37.933823 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4