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

• ChemBase编号: 547239
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H20ClN3O/c1-11-7-13(19)5-6-14(11)16(23)22-9-12-8-20-17(18(2,3)4)21-15(12)10-22/h5-8H,9-10H2,1-4H3
• InChIKey: RJADOKDYFSYXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(4-chloro-2-methylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(4-chloro-2-methylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(4-chloro-2-methylbenzoyl)-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): 4.285613
• LogD (pH = 7.4): 4.2856483
• Log P: 4.285649
• 摩尔折射率: 92.4119 cm^3
• 极化性: 34.839336 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.32
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2