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

• ChemBase编号: 650788
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H22N4OS/c1-10(2)5-15-18-6-12-7-21(8-13(12)19-15)17(22)14-9-23-16(20-14)11(3)4/h6,9-11H,5,7-8H2,1-4H3
• InChIKey: UKBOIKWLCFSCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2-(propan-2-yl)-1,3-thiazole
• IUPAC传统名: 2-isopropyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazole
• 别名: 2-isobutyl-6-[(2-isopropyl-1,3-thiazol-4-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): 3.1881025
• LogD (pH = 7.4): 3.1881707
• Log P: 3.1881716
• 摩尔折射率: 91.1185 cm^3
• 极化性: 34.457176 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4