2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 574364
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-23(11-14-9-16(22-26-14)12-5-3-2-4-6-12)19(25)15-10-20-17(13-7-8-13)21-18(15)24/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21,24)
• InChIKey: QSTUPVLILWWJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.947148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5403218
• LogD (pH = 7.4): 1.5297137
• Log P: 1.5404602
• 摩尔折射率: 95.1351 cm^3
• 极化性: 37.123863 Å^3
• 极化表面积: 87.8 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: 1
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5