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

• ChemBase编号: 593197
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C17H19N5OS/c1-10(2)6-14-18-7-12-8-21(9-13(12)20-14)16(23)15-11(3)19-17-22(15)4-5-24-17/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: BXFPKPZCAOMTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 6-methyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]imidazo[2,1-b][1,3]thiazole
• 别名: 2-isobutyl-6-[(6-methylimidazo[2,1-b][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): 1.806016
• LogD (pH = 7.4): 1.8068835
• Log P: 1.8068945
• 摩尔折射率: 104.5634 cm^3
• 极化性: 34.660374 Å^3
• 极化表面积: 63.39 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: 2.18
• LOG S: -3.55
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3