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

• ChemBase编号: 689163
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H20N6O2S/c18-13(24)9-23-6-4-19-16(23)11-2-1-5-22(8-11)10-14-20-12-3-7-26-15(12)17(25)21-14/h3-4,6-7,11H,1-2,5,8-10H2,(H2,18,24)(H,20,21,25)
• InChIKey: KJZAXYWGRYIRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.983265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3704056
• LogD (pH = 7.4): -0.23055613
• Log P: -0.09725853
• 摩尔折射率: 99.55 cm^3
• 极化性: 36.806213 Å^3
• 极化表面积: 105.61 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5