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

• ChemBase编号: 463713
• 分子式: C22H24N6O2S
• 平均质量: 436.52996
• 单一同位素质量: 436.16814504
• SMILES: n1(c2nc3c4c(SCc3cn2)cccc4)c(c(cn1)C(=O)NCCN1CCOCC1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)NCCN1CCOCC1
• InChI: InChI=1S/C22H24N6O2S/c1-15-18(21(29)23-6-7-27-8-10-30-11-9-27)13-25-28(15)22-24-12-16-14-31-19-5-3-2-4-17(19)20(16)26-22/h2-5,12-13H,6-11,14H2,1H3,(H,23,29)
• InChIKey: MSFMFHQKTYOHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(4-morpholinyl)ethyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6507951
• LogD (pH = 7.4): 2.1835394
• Log P: 2.197104
• 摩尔折射率: 123.3753 cm^3
• 极化性: 47.205425 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.25
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5