2,3-dimethyl-6-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 695300
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCc1nc(no1)c1ccccc1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-12-20-15-11-24(10-14(15)19(26)23(12)2)17(25)9-8-16-21-18(22-27-16)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
• InChIKey: JFLIEXHBUUWYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0918245
• LogD (pH = 7.4): 1.091826
• Log P: 1.0918261
• 摩尔折射率: 110.2532 cm^3
• 极化性: 37.447704 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4