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

• ChemBase编号: 375335
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1c([nH]c(n1)CCCC)Cl)C)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1Cc2c(C1)c(=O)n(c(n2)C)C)Cl
• InChI: InChI=1S/C16H22ClN5O/c1-4-5-6-14-19-13(15(17)20-14)9-22-7-11-12(8-22)18-10(2)21(3)16(11)23/h4-9H2,1-3H3,(H,19,20)
• InChIKey: UJWRGACVYJBYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 10.317857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6576978
• LogD (pH = 7.4): 0.92579085
• Log P: 0.931126
• 摩尔折射率: 91.3272 cm^3
• 极化性: 34.693703 Å^3
• 极化表面积: 64.59 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: 1
• Log P: 2.3
• LOG S: -3.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5