2-tert-butyl-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 626923
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1c(c(C(=O)NCCN2C(=O)NCC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C14H21N5O3/c1-14(2,3)12-17-8-9(11(21)18-12)10(20)15-4-6-19-7-5-16-13(19)22/h8H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,18,21)
• InChIKey: HYCQMASJCQYYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4459627
• LogD (pH = 7.4): 1.4458277
• Log P: 1.4459661
• 摩尔折射率: 81.2133 cm^3
• 极化性: 30.200443 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.02
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5