5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine

• ChemBase编号: 852816
• 分子式: C19H15ClN6O
• 平均质量: 378.815
• 单一同位素质量: 378.09958681
• SMILES: n1c(noc1c1cnc(N(Cc2ncncc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C19H15ClN6O/c1-26(11-16-7-8-21-12-23-16)17-6-5-14(10-22-17)19-24-18(25-27-19)13-3-2-4-15(20)9-13/h2-10,12H,11H2,1H3
• InChIKey: NVZNPPATVOPUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-pyrimidinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.151589
• LogD (pH = 7.4): 4.2296467
• Log P: 4.2307434
• 摩尔折射率: 125.3315 cm^3
• 极化性: 39.589256 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 3.08
• LOG S: -5.09
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5