N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 697861
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2n(c(nc2)SC)C)CC1
• Canonical SMILES: CSc1ncc(n1C)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H22N6S2/c1-22-13(10-19-17(22)24-2)9-18-12-3-6-23(7-4-12)16-15-14(5-8-25-15)20-11-21-16/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3
• InChIKey: CJTHCDCMGYETQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25136063
• LogD (pH = 7.4): 1.3506721
• Log P: 2.7200177
• 摩尔折射率: 105.1627 cm^3
• 极化性: 40.770535 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.32
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5