4-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 864108
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-12(2)19-22-13(3)17(26-19)20(25)24-10-15-9-21-18(23-16(15)11-24)14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3
• InChIKey: DMEQJUDLCMKEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-isopropyl-4-methyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazole
• 别名: 6-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6415107
• LogD (pH = 7.4): 3.6415818
• Log P: 3.6415825
• 摩尔折射率: 112.8763 cm^3
• 极化性: 39.180923 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3