1-{2-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 622322
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1c(N2CCN(c3nc(nc(c3)C)N)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H26N8O/c1-13-11-16(22-17(19)21-13)24-7-9-25(10-8-24)18-20-5-4-15(23-18)26-6-2-3-14(27)12-26/h4-5,11,14,27H,2-3,6-10,12H2,1H3,(H2,19,21,22)
• InChIKey: IRUGPCJXZQMRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8667555
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.2718282
• LogD (pH = 7.4): 0.9050183
• Log P: 1.7049464
• 摩尔折射率: 108.1068 cm^3
• 极化性: 38.43096 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.06
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3