N-[3-(2-methylpyrimidin-4-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase编号: 759477
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: C(=O)(N1CCSCC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: O=C(N1CCSCC1)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C16H18N4OS/c1-12-17-6-5-15(18-12)13-3-2-4-14(11-13)19-16(21)20-7-9-22-10-8-20/h2-6,11H,7-10H2,1H3,(H,19,21)
• InChIKey: OMMLLLZIQWTKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylpyrimidin-4-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[3-(2-methylpyrimidin-4-yl)phenyl]thiomorpholine-4-carboxamide
• 别名: N-[3-(2-methylpyrimidin-4-yl)phenyl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4395065
• LogD (pH = 7.4): 2.4411166
• Log P: 2.441138
• 摩尔折射率: 90.8041 cm^3
• 极化性: 35.12712 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2