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

• ChemBase编号: 551757
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2c3c(nc(n2)C)CNCC3)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2nc3c([nH]2)cccc3C)c2c(n1)CNCC2
• InChI: InChI=1S/C21H26N6/c1-13-4-3-5-17-19(13)26-20(25-17)15-7-10-27(11-8-15)21-16-6-9-22-12-18(16)23-14(2)24-21/h3-5,15,22H,6-12H2,1-2H3,(H,25,26)
• InChIKey: WZAMOYFRUIINHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22821407
• LogD (pH = 7.4): 2.719243
• Log P: 3.3508646
• 摩尔折射率: 108.3128 cm^3
• 极化性: 41.768627 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: 1.76
• LOG S: -2.34
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2