4-ethyl-2-methyl-6-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 492115
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2Cc3c(scc3)CC2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H26N4S/c1-3-16-12-19(21-14(2)20-16)22-8-4-17(5-9-22)23-10-6-18-15(13-23)7-11-24-18/h7,11-12,17H,3-6,8-10,13H2,1-2H3
• InChIKey: JSIUKVKPHPGGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)pyrimidine
• 别名: 5-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32964456
• LogD (pH = 7.4): 2.591349
• Log P: 3.9361887
• 摩尔折射率: 101.6808 cm^3
• 极化性: 38.003857 Å^3
• 极化表面积: 32.26 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: 3.31
• LOG S: -3.52
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3