4-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 382166
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H18N4O3/c21-14-10-20(6-7-23-11-14)15(22)12-8-17-16(18-9-12)19-13-4-2-1-3-5-13/h1-5,8-9,14,21H,6-7,10-11H2,(H,17,18,19)
• InChIKey: QWQAZXMKQVBGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[(2-anilinopyrimidin-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.786366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.617599
• LogD (pH = 7.4): 0.61760247
• Log P: 0.61760426
• 摩尔折射率: 85.0633 cm^3
• 极化性: 31.93735 Å^3
• 极化表面积: 87.58 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: 2
• Log P: -1.05
• LOG S: -1.91
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3