3-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 455066
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O4/c1-13-5-7-16(28-13)10-22-18(25)8-6-15-4-3-9-24(12-15)20(27)17-11-21-14(2)23-19(17)26/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: GUMXUVQRZSHEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.010817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09630367
• LogD (pH = 7.4): -0.10548295
• Log P: -0.09618229
• 摩尔折射率: 103.3927 cm^3
• 极化性: 39.297203 Å^3
• 极化表面积: 104.01 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.99
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 6