methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 626595
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c(noc1C(C)C)CN(Cc1cnc(c2sccc2)nc1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H19N5OS/c1-11(2)16-19-14(20-22-16)10-21(3)9-12-7-17-15(18-8-12)13-5-4-6-23-13/h4-8,11H,9-10H2,1-3H3
• InChIKey: HHJBRGUDTDCDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[2-(2-thienyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2986922
• LogD (pH = 7.4): 3.3837163
• Log P: 3.3849154
• 摩尔折射率: 101.9475 cm^3
• 极化性: 34.689877 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.66
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6