2-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 558391
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc(nc2)C2CC2)O)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C17H21N5O2/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)17(24)14-8-18-15(12-3-4-12)19-16(14)23/h7-8,12-13H,3-6,9H2,1-2H3,(H,18,19,23)
• InChIKey: GEIKYBLIINRXKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.890031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9678657
• LogD (pH = 7.4): 1.9704664
• Log P: 1.9706382
• 摩尔折射率: 101.2123 cm^3
• 极化性: 33.314384 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.9
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3