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

• ChemBase编号: 864772
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(onc1COC)CN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)c1nc(C)nc(c1)N1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-20-16(10-18(21-14)25-8-3-4-9-25)15-6-5-7-24(11-15)12-19-22-17(13-26-2)23-27-19/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: HDDKMVCGRWSICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-(1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-2-methyl-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): 1.1714281
• LogD (pH = 7.4): 2.442769
• Log P: 2.5294685
• 摩尔折射率: 105.4271 cm^3
• 极化性: 38.951626 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.87
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6