6-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 623716
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2c(nc(nc2)CC)C1)c1sccc1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C18H21N3OS/c1-4-15-19-8-12-9-21(10-13(12)20-15)16(22)18(11-17(18,2)3)14-6-5-7-23-14/h5-8H,4,9-11H2,1-3H3
• InChIKey: WILFVOZLOSXLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4078393
• LogD (pH = 7.4): 3.4079182
• Log P: 3.4079192
• 摩尔折射率: 90.7287 cm^3
• 极化性: 34.871223 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.39
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3