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

• ChemBase编号: 558632
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(nc(nc(c1)N)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1cc(N)nc(n1)C)C
• InChI: InChI=1S/C12H18N6/c1-9-15-11(13)6-12(16-9)17(2)5-4-10-7-14-18(3)8-10/h6-8H,4-5H2,1-3H3,(H2,13,15,16)
• InChIKey: UVSCUJCAKIXKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74565357
• LogD (pH = 7.4): 0.60063744
• Log P: 1.5720315
• 摩尔折射率: 85.3737 cm^3
• 极化性: 26.193426 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 0.89
• LOG S: -1.48
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4