N-[(1-ethylpyrrolidin-2-yl)methyl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase编号: 471864
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NCC2N(CCC2)CC)cc1
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N5O2/c1-3-27-12-4-5-18(27)15-24-20-11-8-17(14-23-20)22-25-21(26-29-22)13-16-6-9-19(28-2)10-7-16/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: KHHKRANPSZUDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.204327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45904595
• LogD (pH = 7.4): 2.1414053
• Log P: 3.7026687
• 摩尔折射率: 125.9145 cm^3
• 极化性: 43.515587 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.36
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6