4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 371429
• 分子式: C19H21N7S
• 平均质量: 379.48194
• 单一同位素质量: 379.15791471
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1cn[nH]c1c1cccs1)C
• InChI: InChI=1S/C19H21N7S/c1-3-8-26-12-15(13(2)25-26)16-6-7-20-19(23-16)21-10-14-11-22-24-18(14)17-5-4-9-27-17/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,22,24)(H,20,21,23)
• InChIKey: IHOGTGYGMMOJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 9.562262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.043648
• LogD (pH = 7.4): 3.0430331
• Log P: 3.0459676
• 摩尔折射率: 120.5974 cm^3
• 极化性: 42.499226 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.9
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7