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

• ChemBase编号: 603970
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(noc1CN(Cc1cnc(nc1)N1CCCC1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H21N7O/c1-24(12-14-10-20-18(21-11-14)25-8-4-5-9-25)13-16-22-17(23-26-16)15-6-2-3-7-19-15/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
• InChIKey: SSICVFPROCKFHN-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-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6107423
• LogD (pH = 7.4): 2.3330653
• Log P: 2.3574386
• 摩尔折射率: 110.6185 cm^3
• 极化性: 37.463524 Å^3
• 极化表面积: 84.07 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: 2.15
• LOG S: -2.59
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6