2-(4-chlorophenyl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methylbutan-1-one

• ChemBase编号: 398334
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(C(=O)C(c2ccc(cc2)Cl)C(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C19H22ClN3O/c1-4-17-21-9-14-10-23(11-16(14)22-17)19(24)18(12(2)3)13-5-7-15(20)8-6-13/h5-9,12,18H,4,10-11H2,1-3H3
• InChIKey: WRSDLMANTYSHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methylbutan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methylbutan-1-one
• 别名: 6-[2-(4-chlorophenyl)-3-methylbutanoyl]-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): 4.000506
• LogD (pH = 7.4): 4.0005846
• Log P: 4.0005856
• 摩尔折射率: 96.0707 cm^3
• 极化性: 36.96242 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.23
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4