4-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 767921
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C20H32N8/c1-15-13-17(23-20(21)22-15)28-11-7-16(8-12-28)19-25-24-18(26(19)2)14-27-9-5-3-4-6-10-27/h13,16H,3-12,14H2,1-2H3,(H2,21,22,23)
• InChIKey: QWLQDCOKKVXZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1861455
• LogD (pH = 7.4): 0.5560321
• Log P: 1.5804864
• 摩尔折射率: 115.6196 cm^3
• 极化性: 41.96086 Å^3
• 极化表面积: 88.99 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.97
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4