4-methyl-2-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 789427
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2c3c(nc(n2)C)CNC3)CC1
• Canonical SMILES: Cc1nc2CNCc2c(n1)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H24N6/c1-12-4-3-5-16-18(12)25-19(24-16)14-6-8-26(9-7-14)20-15-10-21-11-17(15)22-13(2)23-20/h3-5,14,21H,6-11H2,1-2H3,(H,24,25)
• InChIKey: ORDZHUWWIQKBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 2-methyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.866335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3826671
• LogD (pH = 7.4): 2.735278
• Log P: 3.076565
• 摩尔折射率: 103.5578 cm^3
• 极化性: 39.999187 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.89
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2