5-methyl-2-(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 523445
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(N2CC(c3nc4c([nH]3)ccc(c4)C)CCC2)c2c(nc(n1)C)CNCC2
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCCN(C1)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C21H26N6/c1-13-5-6-17-18(10-13)26-20(25-17)15-4-3-9-27(12-15)21-16-7-8-22-11-19(16)23-14(2)24-21/h5-6,10,15,22H,3-4,7-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: MIBXPZDHPJDQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-methyl-4-[3-(5-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.544886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36105627
• LogD (pH = 7.4): 2.8638954
• Log P: 3.4968042
• 摩尔折射率: 108.1588 cm^3
• 极化性: 41.766747 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: 1.78
• LOG S: -2.35
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2