N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 527602
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)c1cnc(nc1)NC(C)C)c(c2)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-10(2)22-19-20-8-13(9-21-19)18(25)23-15-7-14-11(3)6-17(24)26-16(14)5-12(15)4/h5-10H,1-4H3,(H,23,25)(H,20,21,22)
• InChIKey: HWGMROGORFJEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(isopropylamino)pyrimidine-5-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(isopropylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.551656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6894302
• LogD (pH = 7.4): 2.6894934
• Log P: 2.6894972
• 摩尔折射率: 102.3768 cm^3
• 极化性: 36.805824 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.81
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4