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

• ChemBase编号: 860650
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H18N4OS/c1-3-15-17(25-12(2)21-15)19(24)23-10-14-9-20-18(22-16(14)11-23)13-7-5-4-6-8-13/h4-9H,3,10-11H2,1-2H3
• InChIKey: RMOPDSVJAJDGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazole
• IUPAC传统名: 4-ethyl-2-methyl-5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazole
• 别名: 6-[(4-ethyl-2-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): 3.104828
• LogD (pH = 7.4): 3.10492
• Log P: 3.104921
• 摩尔折射率: 108.3018 cm^3
• 极化性: 37.3405 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: 1.8
• LOG S: -3.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3