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

• ChemBase编号: 422685
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12c(N3CC(Cn4c(ncc4)C)CCC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncnc2N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C17H21N5S/c1-12-8-15-16(19-11-20-17(15)23-12)22-6-3-4-14(10-22)9-21-7-5-18-13(21)2/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3
• InChIKey: SELNSWNCKVLMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[(2-methylimidazol-1-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 6-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}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): 2.1588004
• LogD (pH = 7.4): 2.937595
• Log P: 3.1818953
• 摩尔折射率: 94.3458 cm^3
• 极化性: 35.364136 Å^3
• 极化表面积: 46.84 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: 2.19
• LOG S: -3.46
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3