1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 323715
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCc2ccc(cc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H25N3O/c1-14-5-7-15(8-6-14)9-10-18(24)23-12-16-11-21-19(20(2,3)4)22-17(16)13-23/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: YSXOBDMWNHOFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(4-methylphenyl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(4-methylphenyl)propanoyl]-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): 4.218152
• LogD (pH = 7.4): 4.2181873
• Log P: 4.218188
• 摩尔折射率: 96.2595 cm^3
• 极化性: 36.86993 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: 2.76
• LOG S: -3.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4