N4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 414487
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n(c(c(c1C)CCNc1nc(nc(c1CC=C)C)N)C)CC
• Canonical SMILES: C=CCc1c(NCCc2c(C)nn(c2C)CC)nc(nc1C)N
• InChI: InChI=1S/C17H26N6/c1-6-8-15-11(3)20-17(18)21-16(15)19-10-9-14-12(4)22-23(7-2)13(14)5/h6H,1,7-10H2,2-5H3,(H3,18,19,20,21)
• InChIKey: JUFVSZWJXNZALD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.011805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49534193
• LogD (pH = 7.4): 1.6713955
• Log P: 2.325506
• 摩尔折射率: 109.5156 cm^3
• 极化性: 34.990696 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.78
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7