2-ethyl-6-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 759999
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CCC(c3nc([nH]c(=O)c3)CC)CC2)ON=C(C1)C(C)C
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-16-19-14(10-17(23)20-16)12-5-7-22(8-6-12)18(24)15-9-13(11(2)3)21-25-15/h10-12,15H,4-9H2,1-3H3,(H,19,20,23)
• InChIKey: VTTHJMCWEKOOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-{1-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.25737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3306077
• LogD (pH = 7.4): 1.3344676
• Log P: 1.3398874
• 摩尔折射率: 94.6141 cm^3
• 极化性: 36.055374 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 1.6
• LOG S: -3.09
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 4