6-(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: 548548
• 分子式: C18H29N9
• 平均质量: 371.48316
• 单一同位素质量: 371.25459197
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)N)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C18H29N9/c1-24-7-9-26(10-8-24)12-17-22-23-18(25(17)2)14-3-5-27(6-4-14)16-11-15(19)20-13-21-16/h11,13-14H,3-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: VAPXMIZJBUDUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(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: 6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-(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): -3.9360883
• LogD (pH = 7.4): -0.8749871
• Log P: -0.08302749
• 摩尔折射率: 110.7027 cm^3
• 极化性: 39.885277 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.93
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 4