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

• ChemBase编号: 749433
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(noc1CN(CC(CN1CCCC1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CC(CN1CCCC1)C
• InChI: InChI=1S/C17H25N5O/c1-14(12-22-9-5-6-10-22)11-21(2)13-16-19-17(20-23-16)15-7-3-4-8-18-15/h3-4,7-8,14H,5-6,9-13H2,1-2H3
• InChIKey: PNHROQJUURWZKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0499692
• LogD (pH = 7.4): -0.31100777
• Log P: 2.3312078
• 摩尔折射率: 102.2679 cm^3
• 极化性: 35.568794 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.74
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7