N-methyl-N-(piperidin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 837246
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N(CC2CNCCC2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)CC1CCCNC1
• InChI: InChI=1S/C17H22N4O2S/c1-21(11-13-4-2-7-18-10-13)16(22)15-6-5-14(23-15)12-24-17-19-8-3-9-20-17/h3,5-6,8-9,13,18H,2,4,7,10-12H2,1H3
• InChIKey: JTKBBCLNADAFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(piperidin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-(piperidin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-(piperidin-3-ylmethyl)-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9822783
• LogD (pH = 7.4): -1.437275
• Log P: 1.2456821
• 摩尔折射率: 96.2588 cm^3
• 极化性: 36.45778 Å^3
• 极化表面积: 71.26 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: 0.33
• LOG S: -3.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6