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

• ChemBase编号: 482129
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(ncc2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H25N5/c1-13(2)19-21-9-8-15(22-19)12-25-10-4-5-18(25)20-23-16-7-6-14(3)11-17(16)24-20/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H,23,24)
• InChIKey: ORDNYEBIYFAESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.478462
• LogD (pH = 7.4): 4.0824714
• Log P: 4.0997486
• 摩尔折射率: 99.7462 cm^3
• 极化性: 39.697765 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: 2.21
• LOG S: -2.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4