5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 516996
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C17H17N5O2S/c1-10(2)5-14-18-7-11-8-21(9-12(11)19-14)16(24)13-6-15(23)20-17-22(13)3-4-25-17/h3-4,6-7,10H,5,8-9H2,1-2H3
• InChIKey: IVUCNBRWJZZTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2785378
• LogD (pH = 7.4): 2.278605
• Log P: 2.278606
• 摩尔折射率: 96.6444 cm^3
• 极化性: 36.00111 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.04
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3