2-tert-butyl-5-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 425287
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c(nc(nc2)C(C)(C)C)O)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-7-5-8-14-16(12)24-17(23-14)15-9-6-10-26(15)19(28)13-11-22-20(21(2,3)4)25-18(13)27/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,23,24)(H,22,25,27)
• InChIKey: UIZRXVGYBVFJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.833827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.642775
• LogD (pH = 7.4): 4.8408775
• Log P: 4.844342
• 摩尔折射率: 107.3929 cm^3
• 极化性: 41.579304 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3