N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 381518
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)c2cnc(nc2)C(C)C)CC1
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-14(2)20-23-12-17(13-24-20)22(28)25-11-15-7-9-16(10-8-15)21-26-18-5-3-4-6-19(18)27-21/h3-6,12-16H,7-11H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: HRDBUWYRPCZOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-isopropylpyrimidine-5-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.130292
• LogD (pH = 7.4): 3.7075284
• Log P: 3.7250109
• 摩尔折射率: 109.2736 cm^3
• 极化性: 42.819637 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.39
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5