N4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 678719
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc(c1)C)N
• Canonical SMILES: CCCn1nc(c(c1C)CNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C14H22N6/c1-5-6-20-11(4)12(10(3)19-20)8-16-13-7-9(2)17-14(15)18-13/h7H,5-6,8H2,1-4H3,(H3,15,16,17,18)
• InChIKey: JHYDDXJVEJKHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.039948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39801347
• LogD (pH = 7.4): 0.6928688
• Log P: 1.4607964
• 摩尔折射率: 94.9973 cm^3
• 极化性: 29.789455 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.04
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5