N,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinolin-4-amine

• ChemBase编号: 693911
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c(noc1CN(c1c2c(ncc1)ccc(c2)C)C)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H17N5O/c1-13-6-7-15-14(11-13)17(8-10-21-15)24(2)12-18-22-19(23-25-18)16-5-3-4-9-20-16/h3-11H,12H2,1-2H3
• InChIKey: KINXPYOHDJUFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinolin-4-amine
• IUPAC传统名: N,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinolin-4-amine
• 别名: N,6-dimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-quinolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7637393
• LogD (pH = 7.4): 3.3418152
• Log P: 4.050976
• 摩尔折射率: 106.887 cm^3
• 极化性: 37.630936 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.55
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4