6-[5-(2-chlorophenyl)furan-2-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 326278
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1oc(c3c(Cl)cccc3)cc1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O3/c1-11-21-15-10-23(9-13(15)18(24)22(11)2)19(25)17-8-7-16(26-17)12-5-3-4-6-14(12)20/h3-8H,9-10H2,1-2H3
• InChIKey: XJLQNBULPQCFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(2-chlorophenyl)furan-2-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[5-(2-chlorophenyl)furan-2-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[5-(2-chlorophenyl)-2-furoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5244439
• LogD (pH = 7.4): 1.5244443
• Log P: 1.5244443
• 摩尔折射率: 98.3576 cm^3
• 极化性: 37.851387 Å^3
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 2