N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 378149
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(=O)n(CC(=O)NCC2CCN(Cc3oc(cc3)C)CC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H24N4O3/c1-14-3-4-16(25-14)12-21-9-5-15(6-10-21)11-20-17(23)13-22-8-2-7-19-18(22)24/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,20,23)
• InChIKey: KVWVFFCPUHMVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.978988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9483654
• LogD (pH = 7.4): -1.2007457
• Log P: -0.056325663
• 摩尔折射率: 95.2013 cm^3
• 极化性: 35.897034 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6