5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[2-(morpholin-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 836035
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(oc(n1)C)c1cc(c2cnc(NCCN3CCOCC3)cc2)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)c1ccc(nc1)NCCN1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c1-15-23-24-20(27-15)17-4-2-3-16(13-17)18-5-6-19(22-14-18)21-7-8-25-9-11-26-12-10-25/h2-6,13-14H,7-12H2,1H3,(H,21,22)
• InChIKey: IDQHENDBIIMHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[2-(morpholin-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-[2-(morpholin-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26186553
• LogD (pH = 7.4): 1.3446609
• Log P: 1.3994532
• 摩尔折射率: 117.1061 cm^3
• 极化性: 41.207054 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.82
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6