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

• ChemBase编号: 354115
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C20H32N8/c1-25-10-12-28(13-11-25)15-18-23-24-20(26(18)2)16-5-8-27(9-6-16)14-17-4-3-7-22-19(17)21/h3-4,7,16H,5-6,8-15H2,1-2H3,(H2,21,22)
• InChIKey: XXAXUGMZHVIZOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.9906206
• LogD (pH = 7.4): -1.4405061
• Log P: -0.13829418
• 摩尔折射率: 115.6821 cm^3
• 极化性: 42.997562 Å^3
• 极化表面积: 79.34 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: -0.28
• LOG S: -2.07
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 5