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

• ChemBase编号: 835270
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(n(cnn1)C(C)C)CN(c1ncc(cn1)OC)C
• Canonical SMILES: COc1cnc(nc1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C12H18N6O/c1-9(2)18-8-15-16-11(18)7-17(3)12-13-5-10(19-4)6-14-12/h5-6,8-9H,7H2,1-4H3
• InChIKey: GOTJIKAOGWXPJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3941561
• LogD (pH = 7.4): 0.39466453
• Log P: 0.394671
• 摩尔折射率: 74.7348 cm^3
• 极化性: 26.888622 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.57
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5