2-methyl-5-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 423466
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(noc1C1CCN(C(=O)c2c(nc(nc2)C)O)CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-12-20-11-15(17(25)21-12)19(26)24-9-7-14(8-10-24)18-22-16(23-27-18)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H,20,21,25)
• InChIKey: DIZHMIXMBWFQIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.940697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4072597
• LogD (pH = 7.4): 3.4071434
• Log P: 3.4072652
• 摩尔折射率: 110.777 cm^3
• 极化性: 37.244473 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.9
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 3