dimethyl({4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazol-2-yl}methyl)amine

• ChemBase编号: 432747
• 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)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1csc(n1)CN(C)C)C
• InChI: InChI=1S/C17H23N5OS/c1-11(2)5-15-18-6-12-7-22(8-13(12)19-15)17(23)14-10-24-16(20-14)9-21(3)4/h6,10-11H,5,7-9H2,1-4H3
• InChIKey: IZOGHBRCEPTDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-thiazol-2-yl}methyl)amine
• 别名: ({4-[(2-isobutyl-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

Provided by Chembridge

• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 95.3461 cm^3
• 极化性: 36.066162 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1161417
• LogD (pH = 7.4): 1.8664659
• Log P: 1.8929036