2-cyclopropyl-5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 576800
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)c2c(nc(nc2)C2CC2)O)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C17H21N5O4/c1-25-8-6-13-19-16(26-21-13)12-3-2-7-22(12)17(24)11-9-18-14(10-4-5-10)20-15(11)23/h9-10,12H,2-8H2,1H3,(H,18,20,23)
• InChIKey: XVDRLYZAMQVBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.881292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2562928
• LogD (pH = 7.4): 2.2561572
• Log P: 2.2562966
• 摩尔折射率: 93.5313 cm^3
• 极化性: 34.340466 Å^3
• 极化表面积: 114.47 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: 8
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.93
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 6