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

• ChemBase编号: 735952
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(noc1CN(CC1CNCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CC1CNCC1
• InChI: InChI=1S/C14H19N5O/c1-19(9-11-2-5-16-8-11)10-13-17-14(18-20-13)12-3-6-15-7-4-12/h3-4,6-7,11,16H,2,5,8-10H2,1H3
• InChIKey: RMESZVDONGYPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6101933
• LogD (pH = 7.4): -2.6158123
• Log P: 0.6931458
• 摩尔折射率: 88.0726 cm^3
• 极化性: 30.032898 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.94
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5