1-methyl-3-(3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazole

• ChemBase编号: 835858
• 分子式: C17H14N4S
• 平均质量: 306.38486
• 单一同位素质量: 306.09391747
• SMILES: c12c(c3cc(c4nn(cc4)C)ccc3)ncnc1scc2C
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H14N4S/c1-11-9-22-17-15(11)16(18-10-19-17)13-5-3-4-12(8-13)14-6-7-21(2)20-14/h3-10H,1-2H3
• InChIKey: YBHKHOIJUFKUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-methyl-3-(3-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)pyrazole
• 别名: 5-methyl-4-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3005257
• LogD (pH = 7.4): 4.3006535
• Log P: 4.3006554
• 摩尔折射率: 99.488 cm^3
• 极化性: 36.354244 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.59
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2