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

• ChemBase编号: 775815
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2n(ccn2)C(C)C)CC1
• Canonical SMILES: CC(n1ccnc1CNC1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C18H24N6S/c1-13(2)24-9-6-19-16(24)11-20-14-3-7-23(8-4-14)18-17-15(5-10-25-17)21-12-22-18/h5-6,9-10,12-14,20H,3-4,7-8,11H2,1-2H3
• InChIKey: KDYVJQIJEBYKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(1-isopropylimidazol-2-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(1-isopropyl-1H-imidazol-2-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): -0.063252516
• LogD (pH = 7.4): 1.6034982
• Log P: 2.3340988
• 摩尔折射率: 101.5474 cm^3
• 极化性: 39.547512 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: 2.67
• LOG S: -3.07
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5