6-methyl-N4-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 478133
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(cn(nc1)C)C(Nc1nc(nc(c1)C)N)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C12H18N6/c1-4-10(9-6-14-18(3)7-9)16-11-5-8(2)15-12(13)17-11/h5-7,10H,4H2,1-3H3,(H3,13,15,16,17)
• InChIKey: UXMMZJSFUGOLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[1-(1-methylpyrazol-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.022886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6630051
• LogD (pH = 7.4): 0.44097486
• Log P: 1.1896319
• 摩尔折射率: 84.9263 cm^3
• 极化性: 26.26923 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.18
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4