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

• ChemBase编号: 822836
• 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(c1c(nccn1)OC)C
• Canonical SMILES: COc1nccnc1N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C12H18N6O/c1-9(2)18-8-15-16-10(18)7-17(3)11-12(19-4)14-6-5-13-11/h5-6,8-9H,7H2,1-4H3
• InChIKey: HCFBXWIVBPJJID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39280435
• LogD (pH = 7.4): 0.39296353
• Log P: 0.39296556
• 摩尔折射率: 74.4377 cm^3
• 极化性: 26.889448 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: 1.66
• LOG S: -2.53
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5