4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 635266
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCc1nccs1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCCc1nccs1
• InChI: InChI=1S/C19H18N6OS/c1-26-17-5-3-2-4-16(17)25-13-14(12-23-25)15-6-8-21-19(24-15)22-9-7-18-20-10-11-27-18/h2-6,8,10-13H,7,9H2,1H3,(H,21,22,24)
• InChIKey: UVDDGQCTRZGULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.427773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8508956
• LogD (pH = 7.4): 2.8559036
• Log P: 2.8559675
• 摩尔折射率: 106.2986 cm^3
• 极化性: 41.20185 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.87
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7