2-methyl-6-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 778517
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CCC(c3nc([nH]c(=O)c3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C21H22N4O3/c1-13-19(20(24-28-13)16-6-4-3-5-7-16)21(27)25-10-8-15(9-11-25)17-12-18(26)23-14(2)22-17/h3-7,12,15H,8-11H2,1-2H3,(H,22,23,26)
• InChIKey: JSZOKUBALDEJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5017649
• LogD (pH = 7.4): 1.49688
• Log P: 1.5018389
• 摩尔折射率: 106.9869 cm^3
• 极化性: 40.521828 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3