1-(2,4-dimethylphenyl)-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 562901
• 分子式: C28H28N6OS
• 平均质量: 496.62652
• 单一同位素质量: 496.20453055
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2
• InChI: InChI=1S/C28H28N6OS/c1-18-8-9-24(19(2)14-18)32-10-12-33(13-11-32)27(35)23-16-30-34(20(23)3)28-29-15-21-17-36-25-7-5-4-6-22(25)26(21)31-28/h4-9,14-16H,10-13,17H2,1-3H3
• InChIKey: KEMNPNMPSSXPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2,4-dimethylphenyl)-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazine
• 别名: 2-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-5H-thiochromeno[4,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3706813
• LogD (pH = 7.4): 5.3855257
• Log P: 5.3857183
• 摩尔折射率: 147.8094 cm^3
• 极化性: 55.575184 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -7.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3