4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1,4-oxazepan-6-ol

• ChemBase编号: 322398
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nc(cc(n1)C)C1CCC1
• InChI: InChI=1S/C14H21N3O2/c1-10-7-13(11-3-2-4-11)16-14(15-10)17-5-6-19-9-12(18)8-17/h7,11-12,18H,2-6,8-9H2,1H3
• InChIKey: FBJAAHUEPGEDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1,4-oxazepan-6-ol
• 别名: 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4221348
• LogD (pH = 7.4): 1.4741292
• Log P: 1.4748352
• 摩尔折射率: 73.3171 cm^3
• 极化性: 27.80948 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.6
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2