2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 837360
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(C(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-13-9-14(2)25(23-13)15(3)20(26)24-11-17-10-21-19(22-18(17)12-24)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3
• InChIKey: GDWYGJBGNDKRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4661453
• LogD (pH = 7.4): 2.4684875
• Log P: 2.4685173
• 摩尔折射率: 121.6171 cm^3
• 极化性: 38.419567 Å^3
• 极化表面积: 63.91 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: 2.68
• LOG S: -4.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3