[(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazol-2-yl)methyl]dimethylamine

• ChemBase编号: 570554
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5OS/c1-17(2,3)16-18-6-11-7-22(8-12(11)20-16)15(23)13-10-24-14(19-13)9-21(4)5/h6,10H,7-9H2,1-5H3
• InChIKey: WFSKHRMLSACADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazol-2-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,3-thiazol-2-yl)methyl]dimethylamine
• 别名: ({4-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5145788
• LogD (pH = 7.4): 2.264872
• Log P: 2.2913094
• 摩尔折射率: 95.272 cm^3
• 极化性: 36.065506 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.73
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4