1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 396588
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H21N5S/c1-11-12(2)23-17-14(11)16(19-10-20-17)22-7-4-5-13(9-22)15-18-6-8-21(15)3/h6,8,10,13H,4-5,7,9H2,1-3H3
• InChIKey: CSCQJOYATXQFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 5,6-dimethyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8663795
• LogD (pH = 7.4): 3.6907995
• Log P: 3.8088863
• 摩尔折射率: 94.789 cm^3
• 极化性: 35.279514 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2