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

• ChemBase编号: 625428
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(C(=O)CCn2c(ncc2)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1nccn1CCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H25N5O/c1-5-15-19-7-9-22(15)8-6-16(24)23-11-13-10-20-17(18(2,3)4)21-14(13)12-23/h7,9-10H,5-6,8,11-12H2,1-4H3
• InChIKey: KJOLSPHEBHHFQG-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-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): 1.2252353
• LogD (pH = 7.4): 2.1017246
• Log P: 2.303662
• 摩尔折射率: 93.0128 cm^3
• 极化性: 35.52476 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5