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

• ChemBase编号: 749045
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ncnc(c1)C
• InChI: InChI=1S/C19H30N8/c1-15-12-17(21-14-20-15)27-6-4-16(5-7-27)19-23-22-18(25(19)3)13-26-10-8-24(2)9-11-26/h12,14,16H,4-11,13H2,1-3H3
• InChIKey: WHNZANGZGFVLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(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-methyl-6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidine
• 别名: 4-methyl-6-(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): -2.612672
• LogD (pH = 7.4): -0.3071154
• Log P: 0.2828111
• 摩尔折射率: 110.2803 cm^3
• 极化性: 40.50431 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: 0.04
• LOG S: -2.24
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4