6-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 735173
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-19-14(10-15(22)20-11)12-5-8-21(9-6-12)17(23)13-4-3-7-18-16(13)24-2/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: KHGTVNANCRNASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7657143
• LogD (pH = 7.4): 1.7657793
• Log P: 1.7657908
• 摩尔折射率: 89.5204 cm^3
• 极化性: 33.483624 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.66
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3