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

• ChemBase编号: 751475
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: n1c(c(cnc1NCc1c(c2sccc2)[nH]nc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cn[nH]c2c2cccs2)ncc1C)C
• InChI: InChI=1S/C15H18N6S/c1-10-7-16-15(19-14(10)21(2)3)17-8-11-9-18-20-13(11)12-5-4-6-22-12/h4-7,9H,8H2,1-3H3,(H,18,20)(H,16,17,19)
• InChIKey: UDXQEHFKFAABTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.563229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6352773
• LogD (pH = 7.4): 2.670813
• Log P: 2.790254
• 摩尔折射率: 92.849 cm^3
• 极化性: 34.103542 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: 3.16
• LOG S: -4.19
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5