2-cyclopropyl-N-ethyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 630970
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc([nH]c1=O)C1CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-2-22(12-6-9-14-7-4-3-5-8-14)19(24)16-13-20-17(15-10-11-15)21-18(16)23/h3-9,13,15H,2,10-12H2,1H3,(H,20,21,23)/b9-6+
• InChIKey: BSIUDIZQRGSKHF-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-4-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-6-oxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.189422
• LogD (pH = 7.4): 2.1788142
• Log P: 2.1895616
• 摩尔折射率: 94.1186 cm^3
• 极化性: 35.544697 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.8
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6