2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine

• ChemBase编号: 761227
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(Sc2ncccn2)oc(cc1)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)OC1CCN(CC1)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H19N5O2S/c1-7-19-17(20-8-1)25-14-5-11-23(12-6-14)13-15-3-4-16(24-15)26-18-21-9-2-10-22-18/h1-4,7-10,14H,5-6,11-13H2
• InChIKey: BLANFXDUJZXMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine
• 别名: 2-[(5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-2-furyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.76812214
• LogD (pH = 7.4): 2.2242157
• Log P: 2.4156923
• 摩尔折射率: 100.1338 cm^3
• 极化性: 38.42485 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.75
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6