2-methyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 610158
• 分子式: C20H27N9
• 平均质量: 393.48868
• 单一同位素质量: 393.23894191
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2nc(nc(c2)C2CCNCC2)C)CC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C20H27N9/c1-14-11-19(29-20(24-14)22-13-23-29)28-9-7-27(8-10-28)18-12-17(25-15(2)26-18)16-3-5-21-6-4-16/h11-13,16,21H,3-10H2,1-2H3
• InChIKey: MAQYETOGZLXCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 2-methyl-4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-6-(piperidin-4-yl)pyrimidine
• 别名: 5-methyl-7-[4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperazin-1-yl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.5037984
• LogD (pH = 7.4): -0.56413734
• Log P: 1.9333533
• 摩尔折射率: 125.0522 cm^3
• 极化性: 41.700996 Å^3
• 极化表面积: 87.37 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.46
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 3