2-({[5-(3,4-dimethylpiperazine-1-carbonyl)furan-2-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 693531
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)CC(N(CC1)C)C
• Canonical SMILES: CC1CN(CCN1C)C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H20N4O2S/c1-12-10-20(9-8-19(12)2)15(21)14-5-4-13(22-14)11-23-16-17-6-3-7-18-16/h3-7,12H,8-11H2,1-2H3
• InChIKey: VDCQHGXDIYFOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(3,4-dimethylpiperazine-1-carbonyl)furan-2-yl]methyl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({[5-(3,4-dimethylpiperazine-1-carbonyl)furan-2-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-[({5-[(3,4-dimethylpiperazin-1-yl)carbonyl]-2-furyl}methyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06715201
• LogD (pH = 7.4): 1.2708011
• Log P: 1.3634611
• 摩尔折射率: 91.8521 cm^3
• 极化性: 34.621162 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.8
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4