2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 665881
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2,3)14-16-10-11(12(20)17-14)13(21)19-7-5-6-18(4)8-9-19/h10H,5-9H2,1-4H3,(H,16,17,20)
• InChIKey: REILMUULHVGNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• 别名: 2-tert-butyl-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.886241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4176283
• LogD (pH = 7.4): 2.0824692
• Log P: 2.4764366
• 摩尔折射率: 83.1308 cm^3
• 极化性: 31.135443 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.8
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2