N4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 493294
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: n1c(n(nc1C)CCNc1nc(nc(c1CC=C)C)N)C
• Canonical SMILES: C=CCc1c(NCCn2nc(nc2C)C)nc(nc1C)N
• InChI: InChI=1S/C14H21N7/c1-5-6-12-9(2)17-14(15)19-13(12)16-7-8-21-11(4)18-10(3)20-21/h5H,1,6-8H2,2-4H3,(H3,15,16,17,19)
• InChIKey: IXHWWVHWUCBMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• 摩尔折射率: 97.9864 cm^3
• 极化性: 30.518103 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.009024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27328348
• LogD (pH = 7.4): 0.88251895
• Log P: 1.5265211

Provided by Chembridge

• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.0