6-(methoxymethyl)-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 541989
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(onc1CCN(c1cc(ncn1)COC)C)C(C)C
• Canonical SMILES: COCc1ncnc(c1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-10(2)14-17-12(18-21-14)5-6-19(3)13-7-11(8-20-4)15-9-16-13/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: BTWDIBXLGCFHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 2.347087
• LogD (pH = 7.4): 2.3603137
• Log P: 2.360485
• 摩尔折射率: 81.5902 cm^3
• 极化性: 29.6881 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7