4-({5-[({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 351034
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1SCC1Oc2c(c(nc(n2)C)C)C1)CC1CCNCC1)C
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C18H26N6OS/c1-11-15-9-14(25-17(15)21-12(2)20-11)10-26-18-23-22-16(24(18)3)8-13-4-6-19-7-5-13/h13-14,19H,4-10H2,1-3H3
• InChIKey: JFYALHVOCKSDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({5-[({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 2,4-dimethyl-6-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-5,6-dihydrofuro[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8164905
• LogD (pH = 7.4): -1.2426962
• Log P: 1.5715234
• 摩尔折射率: 105.7342 cm^3
• 极化性: 39.611923 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.92
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5