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

• ChemBase编号: 764398
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c1(n(cnn1)C(C)C)CN(c1cc(ncn1)COC)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H20N6O/c1-10(2)19-9-16-17-13(19)6-18(3)12-5-11(7-20-4)14-8-15-12/h5,8-10H,6-7H2,1-4H3
• InChIKey: MFNGMHSZCBUPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-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): 0.4135201
• LogD (pH = 7.4): 0.42511258
• Log P: 0.4252624
• 摩尔折射率: 79.684 cm^3
• 极化性: 28.726072 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.53
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6