N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 854665
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(ncc(CN2CC(CNC(=O)c3occc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H22N4O2S/c1-24-17-19-9-14(10-20-17)12-21-6-2-4-13(11-21)8-18-16(22)15-5-3-7-23-15/h3,5,7,9-10,13H,2,4,6,8,11-12H2,1H3,(H,18,22)
• InChIKey: DWPIMZHFJYGCPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031520106
• LogD (pH = 7.4): 1.500893
• Log P: 1.7447383
• 摩尔折射率: 96.5761 cm^3
• 极化性: 36.455357 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: 1.25
• LOG S: -3.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5