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

• ChemBase编号: 558124
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2nc(ncc2CC)C)ccc1
• Canonical SMILES: CCc1cnc(nc1c1cccc(c1)c1ccn(n1)Cc1nccs1)C
• InChI: InChI=1S/C20H19N5S/c1-3-15-12-22-14(2)23-20(15)17-6-4-5-16(11-17)18-7-9-25(24-18)13-19-21-8-10-26-19/h4-12H,3,13H2,1-2H3
• InChIKey: LCYTZVFWVIHBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 5-ethyl-2-methyl-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): 4.380068
• LogD (pH = 7.4): 4.382008
• Log P: 4.382033
• 摩尔折射率: 114.5687 cm^3
• 极化性: 41.775124 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: 3.34
• LOG S: -4.69
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5