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

• ChemBase编号: 325810
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nc2c([nH]1)cccc2)C1N(c2nc(nc(c2)C2CCNCC2)C)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1c1nc2c([nH]1)cccc2)C1CCNCC1
• InChI: InChI=1S/C21H26N6/c1-14-23-18(15-8-10-22-11-9-15)13-20(24-14)27-12-4-7-19(27)21-25-16-5-2-3-6-17(16)26-21/h2-3,5-6,13,15,19,22H,4,7-12H2,1H3,(H,25,26)
• InChIKey: KEYPYIIPUXSAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15988289
• LogD (pH = 7.4): 0.8704091
• Log P: 3.207573
• 摩尔折射率: 107.2483 cm^3
• 极化性: 41.92943 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.76
• LOG S: -2.34
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3