N2,N4-dimethyl-N2-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 431520
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: n1c(N(Cc2cc(n[nH]2)c2sccc2)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C14H16N6S/c1-15-13-5-6-16-14(17-13)20(2)9-10-8-11(19-18-10)12-4-3-7-21-12/h3-8H,9H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: KJHYRXJVZCCSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.683957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4450377
• LogD (pH = 7.4): 2.5110838
• Log P: 2.662683
• 摩尔折射率: 87.4358 cm^3
• 极化性: 32.35168 Å^3
• 极化表面积: 69.73 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: 3.28
• LOG S: -4.2
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5