1-methoxy-3-{[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}propan-2-ol

• ChemBase编号: 571485
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1(c2nc(ncc2C)NCC(O)COC)ncnn1C
• Canonical SMILES: COCC(CNc1ncc(c(n1)c1ncnn1C)C)O
• InChI: InChI=1S/C12H18N6O2/c1-8-4-13-12(14-5-9(19)6-20-3)17-10(8)11-15-7-16-18(11)2/h4,7,9,19H,5-6H2,1-3H3,(H,13,14,17)
• InChIKey: RJGLYLAPQNQHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-3-{[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}propan-2-ol
• IUPAC传统名: 1-methoxy-3-{[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}propan-2-ol
• 别名: 1-methoxy-3-{[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.0224495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.18898636
• LogD (pH = 7.4): 0.18936658
• Log P: 0.18937154
• 摩尔折射率: 97.7164 cm^3
• 极化性: 28.13826 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.27
• LOG S: -2.31
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6