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

• ChemBase编号: 543939
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1n(Cc2c(ncs2)C)ccc1c1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)c1ccn(n1)Cc1scnc1C
• InChI: InChI=1S/C19H17N5S/c1-13-19(25-12-21-13)11-24-9-7-18(23-24)16-5-3-4-15(10-16)17-6-8-20-14(2)22-17/h3-10,12H,11H2,1-2H3
• InChIKey: POUWBPHNPRYRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 2-methyl-4-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 2-methyl-4-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): 3.6375206
• LogD (pH = 7.4): 3.6400304
• Log P: 3.6400623
• 摩尔折射率: 109.9751 cm^3
• 极化性: 39.92325 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.35
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4