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

• ChemBase编号: 778997
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: n1(c2nc3c4c(SCc3cn2)cccc4)c(c(cn1)C(=O)NCCCN1CCOCC1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)NCCCN1CCOCC1
• InChI: InChI=1S/C23H26N6O2S/c1-16-19(22(30)24-7-4-8-28-9-11-31-12-10-28)14-26-29(16)23-25-13-17-15-32-20-6-3-2-5-18(20)21(17)27-23/h2-3,5-6,13-14H,4,7-12,15H2,1H3,(H,24,30)
• InChIKey: PBPSBLVHGFMNJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81092465
• LogD (pH = 7.4): 2.1293287
• Log P: 2.2570636
• 摩尔折射率: 128.2407 cm^3
• 极化性: 49.046642 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.65
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6