4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 590530
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(onc1CCOC)CN1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-26-11-6-17-22-19(27-23-17)13-24-9-4-15(5-10-24)16-12-18(21-14-20-16)25-7-2-3-8-25/h12,14-15H,2-11,13H2,1H3
• InChIKey: LPHWGSMJLGGZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6097664
• LogD (pH = 7.4): 1.878538
• Log P: 1.9741125
• 摩尔折射率: 105.6561 cm^3
• 极化性: 38.95174 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: 0.56
• LOG S: -1.39
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 7