2,3-dimethyl-6-[2-(naphthalen-2-yloxy)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 635845
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)C(Oc1cc2c(cc1)cccc2)C)C)C
• Canonical SMILES: CC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-13(27-17-9-8-15-6-4-5-7-16(15)10-17)20(25)24-11-18-19(12-24)22-14(2)23(3)21(18)26/h4-10,13H,11-12H2,1-3H3
• InChIKey: QXYMZQINWHTIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(naphthalen-2-yloxy)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[2-(naphthalen-2-yloxy)propanoyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[2-(2-naphthyloxy)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 17.185034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5138936
• LogD (pH = 7.4): 1.5138967
• Log P: 1.5138967
• 摩尔折射率: 102.3839 cm^3
• 极化性: 40.20616 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3