(3S)-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}azepan-2-one

• ChemBase编号: 706468
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(N[C@@H]2C(=O)NCCCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H20N4O2/c1-11-10-15(20-13-7-4-5-9-18-17(13)23)21-16(19-11)12-6-2-3-8-14(12)22/h2-3,6,8,10,13,22H,4-5,7,9H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1
• InChIKey: QHLYDMHCWIIVJM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}azepan-2-one
• 别名: (3S)-3-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 7.3490233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1239827
• LogD (pH = 7.4): 2.0737858
• Log P: 2.2794466
• 摩尔折射率: 99.9039 cm^3
• 极化性: 33.848793 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -1.46
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3