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

• ChemBase编号: 767185
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1cscc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1ccsc1
• InChI: InChI=1S/C19H17N5S/c1-14-4-2-3-5-18(14)24-12-16(11-22-24)17-6-8-20-19(23-17)21-10-15-7-9-25-13-15/h2-9,11-13H,10H2,1H3,(H,20,21,23)
• InChIKey: YDFKEXPSTMGONK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3364463
• LogD (pH = 7.4): 4.338504
• Log P: 4.33853
• 摩尔折射率: 102.7476 cm^3
• 极化性: 39.580635 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