6-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 381636
• 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(C(=O)c1cn(nc1)c1c(OC)cccc1)C2)C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H19N5O3/c1-12-21-15-11-23(10-14(15)19(26)22(12)2)18(25)13-8-20-24(9-13)16-6-4-5-7-17(16)27-3/h4-9H,10-11H2,1-3H3
• InChIKey: YNEMEXZEXQAHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2210678
• LogD (pH = 7.4): 0.22107373
• Log P: 0.2210738
• 摩尔折射率: 100.9731 cm^3
• 极化性: 37.75669 Å^3
• 极化表面积: 80.03 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.82
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3