4-(2-methyl-1H-imidazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one

• ChemBase编号: 586388
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)9-17-20-10-15-11-23(12-16(15)21-17)18(24)5-4-7-22-8-6-19-14(22)3/h6,8,10,13H,4-5,7,9,11-12H2,1-3H3
• InChIKey: KGHXYCQWHLQDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
• 别名: 2-isobutyl-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): 0.42852128
• LogD (pH = 7.4): 1.2789029
• Log P: 1.530586
• 摩尔折射率: 93.215 cm^3
• 极化性: 35.52589 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6