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

• ChemBase编号: 650802
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n1c(noc1CN(Cc1cnc(c2sccc2)nc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H16N6OS/c1-24(11-13-9-20-18(21-10-13)15-6-4-8-26-15)12-16-22-17(23-25-16)14-5-2-3-7-19-14/h2-10H,11-12H2,1H3
• InChIKey: HGNZBIZDJCUQCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.561065
• LogD (pH = 7.4): 3.178204
• Log P: 3.1959696
• 摩尔折射率: 121.0039 cm^3
• 极化性: 38.630573 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.56
• LOG S: -3.04
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6