2-cyclopropyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 650811
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-11-2-4-12(5-3-11)15(8-9-22)20-17(23)14-10-19-16(13-6-7-13)21-18(14)24/h2-5,10,13,15,22H,6-9H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: MTYLOGTYTNJDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9420692
• LogD (pH = 7.4): 0.93148255
• Log P: 0.9422081
• 摩尔折射率: 90.0238 cm^3
• 极化性: 34.42684 Å^3
• 极化表面积: 90.79 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: 4
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.91
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6