2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 571620
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N5O/c1-14-6-7-16-17(10-14)25-20(24-16)18-4-2-8-26(18)13-15-11-22-21(23-12-15)19-5-3-9-27-19/h3,5-7,9-12,18H,2,4,8,13H2,1H3,(H,24,25)
• InChIKey: PPXZLUCWVIRHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6137085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2212493
• LogD (pH = 7.4): 3.528785
• Log P: 3.6539423
• 摩尔折射率: 114.2446 cm^3
• 极化性: 41.393406 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.94
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4