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

• ChemBase编号: 746667
• 分子式: C22H24N6OS
• 平均质量: 420.53056
• 单一同位素质量: 420.17323042
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2
• InChI: InChI=1S/C22H24N6OS/c1-3-26-8-10-27(11-9-26)21(29)18-13-24-28(15(18)2)22-23-12-16-14-30-19-7-5-4-6-17(19)20(16)25-22/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: BQKZZUQIKSFVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-ethyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-ethyl-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): 1.3259474
• LogD (pH = 7.4): 2.6821947
• Log P: 2.8245635
• 摩尔折射率: 121.9771 cm^3
• 极化性: 46.514473 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2