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

• ChemBase编号: 757255
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(ncc(s1)CN(Cc1nc(no1)c1cnccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6OS/c1-22(11-14-10-19-17(25-14)23-7-2-3-8-23)12-15-20-16(21-24-15)13-5-4-6-18-9-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3
• InChIKey: ACAPNQBQNJVHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8797307
• LogD (pH = 7.4): 2.72803
• Log P: 2.7624846
• 摩尔折射率: 108.846 cm^3
• 极化性: 37.02898 Å^3
• 极化表面积: 71.18 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: 1.8
• LOG S: -2.33
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6