4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(thiophen-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 710960
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCc1sccc1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCc1cccs1
• InChI: InChI=1S/C19H17N5S/c1-14-4-2-5-16(10-14)24-13-15(11-22-24)18-7-8-20-19(23-18)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,20,21,23)
• InChIKey: SIPYTCLLLIRICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methylphenyl)pyrazol-4-yl]-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(2-thienylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.160402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4689226
• LogD (pH = 7.4): 4.470944
• Log P: 4.4709697
• 摩尔折射率: 102.5317 cm^3
• 极化性: 39.583584 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 4.45
• LOG S: -5.53
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5