4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 381404
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)CC(O)COCC1
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1CCOCC(C1)O)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)6-12-7-14(17-11(3)16-12)15(20)18-4-5-21-9-13(19)8-18/h7,10,13,19H,4-6,8-9H2,1-3H3
• InChIKey: LTRLAZRTEUOUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8446649
• LogD (pH = 7.4): 0.84472305
• Log P: 0.8447239
• 摩尔折射率: 79.2515 cm^3
• 极化性: 30.265865 Å^3
• 极化表面积: 75.55 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: -0.02
• LOG S: -2.63
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3