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

• ChemBase编号: 543604
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc2CNCCc2c(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N6/c1-14-23-19-12-22-9-8-16(19)21(24-14)27-10-4-5-15(13-27)11-20-25-17-6-2-3-7-18(17)26-20/h2-3,6-7,15,22H,4-5,8-13H2,1H3,(H,25,26)
• InChIKey: NMSBOLXEVBUVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5173435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.109290704
• LogD (pH = 7.4): 2.4942453
• Log P: 3.115536
• 摩尔折射率: 107.7697 cm^3
• 极化性: 41.848213 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: 1.66
• LOG S: -2.25
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3