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

• ChemBase编号: 758580
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(N2CCC(NC(Cc3nc(ccc3)C)C)CC2)cc(nc1C(C)C)O
• Canonical SMILES: CC(Cc1cccc(n1)C)NC1CCN(CC1)c1cc(O)nc(n1)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-14(2)21-24-19(13-20(27)25-21)26-10-8-17(9-11-26)23-16(4)12-18-7-5-6-15(3)22-18/h5-7,13-14,16-17,23H,8-12H2,1-4H3,(H,24,25,27)
• InChIKey: NHZJXGAIQYBUHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3619795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.607791
• LogD (pH = 7.4): 1.5150797
• Log P: 3.9954524
• 摩尔折射率: 109.3842 cm^3
• 极化性: 41.641544 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -0.9
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6