N-methyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 391561
• 分子式: C19H31N9
• 平均质量: 385.50974
• 单一同位素质量: 385.27024204
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C19H31N9/c1-20-16-4-7-21-19(22-16)28-8-5-15(6-9-28)18-24-23-17(26(18)3)14-27-12-10-25(2)11-13-27/h4,7,15H,5-6,8-14H2,1-3H3,(H,20,21,22)
• InChIKey: WRGOIXJOOIYAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: N-methyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.2395656
• LogD (pH = 7.4): -0.43090615
• Log P: 0.30300507
• 摩尔折射率: 115.8286 cm^3
• 极化性: 41.727234 Å^3
• 极化表面积: 78.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.3
• 极化表面积: 78.24 Å^2
• 可自由旋转的化学键: 5