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

• ChemBase编号: 672065
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(N2CC(Cc3nc4c([nH]3)cccc4)CCC2)c2c(ncn1)CNCC2
• Canonical SMILES: C1CC(Cc2nc3c([nH]2)cccc3)CN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C20H24N6/c1-2-6-17-16(5-1)24-19(25-17)10-14-4-3-9-26(12-14)20-15-7-8-21-11-18(15)22-13-23-20/h1-2,5-6,13-14,21H,3-4,7-12H2,(H,24,25)
• InChIKey: IOVOVCDRGGHAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{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-{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]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.517343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5702902
• LogD (pH = 7.4): 1.7881411
• Log P: 2.3775263
• 摩尔折射率: 103.1453 cm^3
• 极化性: 40.081886 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: 1.37
• LOG S: -1.9
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3