N4-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 702314
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n1(c(nnc1)CNc1nc(nc(c1)C)N)C1CCCCC1
• Canonical SMILES: Cc1cc(NCc2nncn2C2CCCCC2)nc(n1)N
• InChI: InChI=1S/C14H21N7/c1-10-7-12(19-14(15)18-10)16-8-13-20-17-9-21(13)11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H3,15,16,18,19)
• InChIKey: TVXNUNRPVLLTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.860907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0126075
• LogD (pH = 7.4): 0.09207131
• Log P: 0.83986586
• 摩尔折射率: 85.489 cm^3
• 极化性: 30.205921 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.6
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4