2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 546527
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cnc(nc2)C2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5/c1-2-7-17(8-3-1)21-23-13-16(14-24-21)15-27-12-6-11-20(27)22-25-18-9-4-5-10-19(18)26-22/h4-5,9-10,13-14,17,20H,1-3,6-8,11-12,15H2,(H,25,26)
• InChIKey: HCKSXGVQQVYNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.400654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0946984
• LogD (pH = 7.4): 4.1661353
• Log P: 4.2311144
• 摩尔折射率: 107.228 cm^3
• 极化性: 42.73231 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: 2.93
• LOG S: -3.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4