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

• ChemBase编号: 762283
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: c1(nnc(o1)C)CN(c1cc(ncn1)COC)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C11H15N5O2/c1-8-14-15-11(18-8)5-16(2)10-4-9(6-17-3)12-7-13-10/h4,7H,5-6H2,1-3H3
• InChIKey: FEIWFFAWVIYCBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3998144
• LogD (pH = 7.4): -0.38851652
• Log P: -0.3883705
• 摩尔折射率: 67.8152 cm^3
• 极化性: 24.276066 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5