5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 399330
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(onc1CCOC)C1CN(Cc2cnc(nc2)N2CCCC2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-26-10-6-17-22-18(27-23-17)16-5-4-7-24(14-16)13-15-11-20-19(21-12-15)25-8-2-3-9-25/h11-12,16H,2-10,13-14H2,1H3
• InChIKey: GVJZEKCPMLAJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}methyl)-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.23994231
• LogD (pH = 7.4): 1.4868593
• Log P: 2.001725
• 摩尔折射率: 105.6568 cm^3
• 极化性: 38.95371 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.93
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 7