2-cyclopropyl-5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 728864
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C2N(C(=O)c3c(nc(nc3)C3CC3)O)CCC2)c(onc1C)C
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCC1c1c(C)noc1C)C1CC1
• InChI: InChI=1S/C17H20N4O3/c1-9-14(10(2)24-20-9)13-4-3-7-21(13)17(23)12-8-18-15(11-5-6-11)19-16(12)22/h8,11,13H,3-7H2,1-2H3,(H,18,19,22)
• InChIKey: MTJMOSGHZAHNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4977314
• LogD (pH = 7.4): 2.4976366
• Log P: 2.4977756
• 摩尔折射率: 88.9191 cm^3
• 极化性: 32.52217 Å^3
• 极化表面积: 92.35 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: -0.19
• LOG S: -2.74
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3