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

• ChemBase编号: 763958
• 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)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H30N6OS/c1-18-22(25(33)31-13-9-20(10-14-31)30-11-5-2-6-12-30)16-28-32(18)26-27-15-19-17-34-23-8-4-3-7-21(23)24(19)29-26/h3-4,7-8,15-16,20H,2,5-6,9-14,17H2,1H3
• InChIKey: DUYDXMGORBASBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• 别名: 2-[4-(1,4'-bipiperidin-1'-ylcarbonyl)-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): 0.103863195
• LogD (pH = 7.4): 1.3608738
• Log P: 3.4978082
• 摩尔折射率: 138.7715 cm^3
• 极化性: 53.15588 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: 2.8
• LOG S: -5.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3