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

• ChemBase编号: 535650
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)C(Oc1cc(Cl)ccc1)C)C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H18ClN3O3/c1-10(24-13-6-4-5-12(18)7-13)16(22)21-8-14-15(9-21)19-11(2)20(3)17(14)23/h4-7,10H,8-9H2,1-3H3
• InChIKey: ZACIBRKYLVOTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-chlorophenoxy)propanoyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(3-chlorophenoxy)propanoyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[2-(3-chlorophenoxy)propanoyl]-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: 17.18501
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1284637
• LogD (pH = 7.4): 1.1284646
• Log P: 1.1284646
• 摩尔折射率: 90.7385 cm^3
• 极化性: 34.63239 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: 2.31
• LOG S: -3.71
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3