N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 498307
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-5-7-16(25-14)12-21-18(24)8-6-15-4-3-11-23(13-15)17-9-10-20-19(22-17)26-2/h5,7,9-10,15H,3-4,6,8,11-13H2,1-2H3,(H,21,24)
• InChIKey: FPWZOJOCRPGWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[2-(methylthio)-4-pyrimidinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.509713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9340136
• LogD (pH = 7.4): 3.2386084
• Log P: 3.244489
• 摩尔折射率: 106.5224 cm^3
• 极化性: 39.878742 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.02
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6