2-(4-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 460015
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(N2CC(CN(C)C)COCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CN(CC1COCCN(C1)c1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C19H26N4O2/c1-14-10-18(21-19(20-14)16-6-4-5-7-17(16)24)23-8-9-25-13-15(12-23)11-22(2)3/h4-7,10,15,24H,8-9,11-13H2,1-3H3
• InChIKey: OMYOFZIVLZIZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3411484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5718064
• LogD (pH = 7.4): 1.0743467
• Log P: 1.2490351
• 摩尔折射率: 111.0989 cm^3
• 极化性: 38.542564 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.04
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4