5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase编号: 345991
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)sc(nc1)CN1CCCC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H21N5OS/c1-2-15-18-7-12-9-22(10-13(12)20-15)17(23)14-8-19-16(24-14)11-21-5-3-4-6-21/h7-8H,2-6,9-11H2,1H3
• InChIKey: WKGIIJDMCYACQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole
• 别名: 2-ethyl-6-{[2-(pyrrolidin-1-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27532223
• LogD (pH = 7.4): 1.2734985
• Log P: 1.3262906
• 摩尔折射率: 93.8936 cm^3
• 极化性: 35.35173 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: -2.71
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4