2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 368975
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12C(NC(=O)c3cnc(nc3)NCC)CC(Oc1ccc(c2)OC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CC(C)(C)Oc2c1cc(OC)cc2
• InChI: InChI=1S/C19H24N4O3/c1-5-20-18-21-10-12(11-22-18)17(24)23-15-9-19(2,3)26-16-7-6-13(25-4)8-14(15)16/h6-8,10-11,15H,5,9H2,1-4H3,(H,23,24)(H,20,21,22)
• InChIKey: ZOOXBOVLPKDZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.717003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6868187
• LogD (pH = 7.4): 1.6869067
• Log P: 1.686908
• 摩尔折射率: 100.7484 cm^3
• 极化性: 37.478737 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.78
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5