6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 667767
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)c1cc(CCC(O)(C)C)ccc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-21-17-12-23(11-16(17)19(25)22(13)4)18(24)15-7-5-6-14(10-15)8-9-20(2,3)26/h5-7,10,26H,8-9,11-12H2,1-4H3
• InChIKey: DHQFRYQFXCYALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[3-(3-hydroxy-3-methylbutyl)benzoyl]-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: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95595556
• LogD (pH = 7.4): 0.9559583
• Log P: 0.95595837
• 摩尔折射率: 101.3771 cm^3
• 极化性: 37.889366 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.48
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4