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

• ChemBase编号: 497945
• 分子式: C26H30N6OS
• 平均质量: 474.621
• 单一同位素质量: 474.22018061
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C26H30N6OS/c1-18-22(25(33)31-13-11-30(12-14-31)20-7-3-2-4-8-20)16-28-32(18)26-27-15-19-17-34-23-10-6-5-9-21(23)24(19)29-26/h5-6,9-10,15-16,20H,2-4,7-8,11-14,17H2,1H3
• InChIKey: DIJKPGCNZHGXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-cyclohexyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-cyclohexyl-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): 1.8707678
• LogD (pH = 7.4): 3.6251717
• Log P: 4.267026
• 摩尔折射率: 138.2427 cm^3
• 极化性: 53.15587 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: 4.17
• LOG S: -5.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3