N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 428532
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(noc1C1CCC1)CN(c1cc(ncn1)COC)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C14H19N5O2/c1-19(13-6-11(8-20-2)15-9-16-13)7-12-17-14(21-18-12)10-4-3-5-10/h6,9-10H,3-5,7-8H2,1-2H3
• InChIKey: LBRMPPTYHAEJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1079469
• LogD (pH = 7.4): 2.119362
• Log P: 2.1195097
• 摩尔折射率: 79.6896 cm^3
• 极化性: 29.047743 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6