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

• ChemBase编号: 738658
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(N3CC(c4nc5c([nH]4)cccc5C)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N6/c1-13-5-3-7-16-19(13)24-20(23-16)15-6-4-10-25(12-15)18-11-14(2)22-17-8-9-21-26(17)18/h3,5,7-9,11,15H,4,6,10,12H2,1-2H3,(H,23,24)
• InChIKey: NAYJMZIIKPDWHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6198237
• LogD (pH = 7.4): 3.3040295
• Log P: 3.3300316
• 摩尔折射率: 112.0816 cm^3
• 极化性: 39.366974 Å^3
• 极化表面积: 62.11 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.5
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2