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

• ChemBase编号: 427808
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c(N2CCN(c3nc(nc(c3)C)N)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H24N8O/c1-12-10-15(21-16(18)20-12)23-6-8-24(9-7-23)17-19-4-2-14(22-17)25-5-3-13(26)11-25/h2,4,10,13,26H,3,5-9,11H2,1H3,(H2,18,20,21)
• InChIKey: KSXOPFUJXUJAQE-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}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.827104
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.7887313
• LogD (pH = 7.4): 0.38785195
• Log P: 1.1875838
• 摩尔折射率: 103.4622 cm^3
• 极化性: 36.597214 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: 0.8
• LOG S: -2.48
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3