N4-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 409569
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: n1c(c(c(nc1N)C)C)NCc1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C13H21N7O/c1-9-10(2)17-13(14)18-12(9)15-7-11-19-16-8-20(11)5-4-6-21-3/h8H,4-7H2,1-3H3,(H3,14,15,17,18)
• InChIKey: XXYFTOABWCMKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.489243
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2291543
• LogD (pH = 7.4): -0.995651
• Log P: -0.43299907
• 摩尔折射率: 85.4249 cm^3
• 极化性: 29.737782 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.65
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 7