3-(cyclohexylmethyl)-5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 782210
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c12c(csc2ncn(c1=O)CC1CCCCC1)c1occc1
• Canonical SMILES: O=c1n(cnc2c1c(cs2)c1ccco1)CC1CCCCC1
• InChI: InChI=1S/C17H18N2O2S/c20-17-15-13(14-7-4-8-21-14)10-22-16(15)18-11-19(17)9-12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2
• InChIKey: LKFONSDKRVIEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylmethyl)-5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(cyclohexylmethyl)-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 3-(cyclohexylmethyl)-5-(2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.716301
• LogD (pH = 7.4): 3.716607
• Log P: 3.7166111
• 摩尔折射率: 87.3339 cm^3
• 极化性: 33.6508 Å^3
• 极化表面积: 45.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.11
• 极化表面积: 48.03 Å^2
• 可自由旋转的化学键: 3