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

• ChemBase编号: 778033
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H20N4OS/c1-5-13-17-6-11-7-20(8-12(11)19-13)16(21)14-10(4)18-15(22-14)9(2)3/h6,9H,5,7-8H2,1-4H3
• InChIKey: LELGJELANRKQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-isopropyl-4-methyl-1,3-thiazole
• 别名: 2-ethyl-6-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 2.447079
• LogD (pH = 7.4): 2.4472113
• Log P: 2.447213
• 摩尔折射率: 86.7165 cm^3
• 极化性: 32.545383 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: 0.31
• LOG S: -3.08
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3