N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 327146
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N(C2CN(CC2)C)C)cc1
• Canonical SMILES: CN1CCC(C1)N(c1ccc(cn1)c1onc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-25-13-12-18(15-25)26(2)20-11-9-17(14-22-20)21-23-19(24-27-21)10-8-16-6-4-3-5-7-16/h3-7,9,11,14,18H,8,10,12-13,15H2,1-2H3
• InChIKey: WRMNTQUOWXPZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2065845
• LogD (pH = 7.4): 2.9886634
• Log P: 4.139456
• 摩尔折射率: 118.8939 cm^3
• 极化性: 40.928646 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.27
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6