N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 665609
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c1(nc(cs1)CNC1CCN(c2c3sccc3ncn2)CC1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNC1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C17H22N6S2/c1-22(2)17-21-13(10-25-17)9-18-12-3-6-23(7-4-12)16-15-14(5-8-24-15)19-11-20-16/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3
• InChIKey: IMOMARCZPNCCEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28134748
• LogD (pH = 7.4): 2.0131054
• Log P: 2.9149017
• 摩尔折射率: 103.7896 cm^3
• 极化性: 39.883568 Å^3
• 极化表面积: 57.18 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: 2.27
• LOG S: -2.86
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5