N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 524344
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: N1(C(=O)CSc2ncccn2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C20H26N4O3S/c1-15-5-7-17(27-15)12-23-18(25)8-6-16-4-2-11-24(13-16)19(26)14-28-20-21-9-3-10-22-20/h3,5,7,9-10,16H,2,4,6,8,11-14H2,1H3,(H,23,25)
• InChIKey: RJADHOPRIDZHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.704858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3489821
• LogD (pH = 7.4): 1.3490456
• Log P: 1.3490466
• 摩尔折射率: 109.6281 cm^3
• 极化性: 41.817184 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.4
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8