2-tert-butyl-4-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 557329
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(c(C(=O)NCCCN2C(=O)CCC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C16H24N4O3/c1-16(2,3)15-18-10-11(14(23)19-15)13(22)17-7-5-9-20-8-4-6-12(20)21/h10H,4-9H2,1-3H3,(H,17,22)(H,18,19,23)
• InChIKey: DMASUPHPCJGVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.908499
• LogD (pH = 7.4): 1.908366
• Log P: 1.9085026
• 摩尔折射率: 87.3696 cm^3
• 极化性: 32.700573 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.02
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6