6-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 743476
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(cc(n1)OC)OC)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H21N5O3/c1-10-17-12(7-13(22)18-10)11-5-4-6-21(9-11)16-19-14(23-2)8-15(20-16)24-3/h7-8,11H,4-6,9H2,1-3H3,(H,17,18,22)
• InChIKey: LBDITERRLYIGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(4,6-dimethoxy-2-pyrimidinyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671183
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.1564493
• LogD (pH = 7.4): 3.1824334
• Log P: 3.1827776
• 摩尔折射率: 90.4671 cm^3
• 极化性: 33.359127 Å^3
• 极化表面积: 93.49 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: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.41
• 极化表面积: 93.49 Å^2
• 可自由旋转的化学键: 4