2-(pyridin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 505656
• 分子式: C18H14N6O2S
• 平均质量: 378.40776
• 单一同位素质量: 378.08989472
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H14N6O2S/c25-18(13-9-20-17(21-10-13)12-3-5-19-6-4-12)22-11-15-23-16(26-24-15)8-14-2-1-7-27-14/h1-7,9-10H,8,11H2,(H,22,25)
• InChIKey: MJKJOJJQLFKYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(4-pyridinyl)-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.739729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1224272
• LogD (pH = 7.4): 2.1243532
• Log P: 2.1243794
• 摩尔折射率: 110.7435 cm^3
• 极化性: 37.365593 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6