N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 717874
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(ncc(c1C)C(NC(=O)Cc1sccc1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Cc1cccs1
• InChI: InChI=1S/C18H18N4OS/c1-12(21-17(23)10-15-4-3-9-24-15)16-11-20-18(22-13(16)2)14-5-7-19-8-6-14/h3-9,11-12H,10H2,1-2H3,(H,21,23)
• InChIKey: ICWHTMPEMIQDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.879099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4994762
• LogD (pH = 7.4): 2.502169
• Log P: 2.5022032
• 摩尔折射率: 104.5158 cm^3
• 极化性: 36.495056 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.82
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5