5-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 819880
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C20H22N4O2S/c1-12-4-6-15(7-5-12)23-8-9-24(13(2)10-23)20(26)17-14(3)16-18(25)21-11-22-19(16)27-17/h4-7,11,13H,8-10H2,1-3H3,(H,21,22,25)
• InChIKey: YLDCHSBOJWRIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-6-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-6-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.7890625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2692914
• LogD (pH = 7.4): 3.2815268
• Log P: 3.2832692
• 摩尔折射率: 108.8708 cm^3
• 极化性: 39.27841 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2