5-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 490776
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(onc1CC1CCN(C(=O)c2c(nc(nc2)C)O)CC1)C1CC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21N5O3/c1-10-18-9-13(15(23)19-10)17(24)22-6-4-11(5-7-22)8-14-20-16(25-21-14)12-2-3-12/h9,11-12H,2-8H2,1H3,(H,18,19,23)
• InChIKey: LIHARWDIQVGLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2-methylpyrimidin-4-ol
• 别名: 5-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}carbonyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4706254
• LogD (pH = 7.4): 2.4705095
• Log P: 2.4706311
• 摩尔折射率: 91.9646 cm^3
• 极化性: 33.524734 Å^3
• 极化表面积: 105.24 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: -1.05
• LOG S: -2.12
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4