4-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 765456
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2C(CC(=O)N3CC=CC3)COCC2)nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCOCC1CC(=O)N1CC=CC1)C
• InChI: InChI=1S/C19H26N4O4/c1-13(2)9-14-10-16(21-19(26)20-14)18(25)23-7-8-27-12-15(23)11-17(24)22-5-3-4-6-22/h3-4,10,13,15H,5-9,11-12H2,1-2H3,(H,20,21,26)
• InChIKey: URCMRSAAKMXHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-{3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}carbonyl)-6-isobutyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.627781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21818928
• LogD (pH = 7.4): 0.21594828
• Log P: 0.2182181
• 摩尔折射率: 101.9524 cm^3
• 极化性: 38.162342 Å^3
• 极化表面积: 91.31 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: -0.19
• LOG S: -3.08
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5