1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 561468
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Nc1cc(nc(n1)N)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)21-15-10-16(23-17(19)22-15)24-8-6-18(25,7-9-24)14-5-4-13(3)11-20-14/h4-5,10-12,25H,6-9H2,1-3H3,(H3,19,21,22,23)
• InChIKey: XWKIQUMUSKOXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-6-[(propan-2-yl)amino]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-amino-6-(isopropylamino)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-amino-6-(isopropylamino)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397625
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5842229
• LogD (pH = 7.4): 1.9454974
• Log P: 2.0906162
• 摩尔折射率: 102.5243 cm^3
• 极化性: 37.033325 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.14
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4