2-tert-butyl-6-(5-chloro-2-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 552057
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccc(cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-18(2,3)17-20-8-11-9-22(10-14(11)21-17)16(23)13-7-12(19)5-6-15(13)24-4/h5-8H,9-10H2,1-4H3
• InChIKey: DTFZQNGECTXNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(5-chloro-2-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(5-chloro-2-methoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(5-chloro-2-methoxybenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5897222
• LogD (pH = 7.4): 3.5897574
• Log P: 3.589758
• 摩尔折射率: 93.8339 cm^3
• 极化性: 35.604416 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3