4,6-dimethyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 352190
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1(c(nnc1C1CCN(c2nc(cc(n2)C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H32N8/c1-15-13-16(2)22-20(21-15)28-7-5-17(6-8-28)19-24-23-18(26(19)4)14-27-11-9-25(3)10-12-27/h13,17H,5-12,14H2,1-4H3
• InChIKey: HKWCIUVTGLYZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 4,6-dimethyl-2-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9324893
• LogD (pH = 7.4): -0.07747581
• Log P: 0.49850976
• 摩尔折射率: 114.5043 cm^3
• 极化性: 42.271084 Å^3
• 极化表面积: 66.21 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: 0
• Log P: 1.56
• LOG S: -2.33
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4