2-(methylsulfanyl)-4-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 680464
• 分子式: C18H15N5S2
• 平均质量: 365.4752
• 单一同位素质量: 365.07688751
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2nc(ncc2)SC)ccc1
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)c1ccn(n1)Cc1nccs1
• InChI: InChI=1S/C18H15N5S2/c1-24-18-20-7-5-15(21-18)13-3-2-4-14(11-13)16-6-9-23(22-16)12-17-19-8-10-25-17/h2-11H,12H2,1H3
• InChIKey: JAGCYNHDYXYUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 2-(methylthio)-4-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.305932
• LogD (pH = 7.4): 4.3071666
• Log P: 4.3071823
• 摩尔折射率: 113.007 cm^3
• 极化性: 41.310654 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.69
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5