4-(1H-imidazol-1-ylmethyl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 548113
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(Sc2ncccn2)oc(cc1)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(o1)Sc1ncccn1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2S/c24-18(13-23-11-8-19-14-23)4-9-22(10-5-18)12-15-2-3-16(25-15)26-17-20-6-1-7-21-17/h1-3,6-8,11,14,24H,4-5,9-10,12-13H2
• InChIKey: KRJHSOAMMDUTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3696455
• LogD (pH = 7.4): 0.73423356
• Log P: 1.1569606
• 摩尔折射率: 101.0937 cm^3
• 极化性: 38.725994 Å^3
• 极化表面积: 80.21 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.5
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6