N,N-dimethyl-4-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]benzamide

• ChemBase编号: 664372
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)C(=O)N(C)C)c2c(n1)ccs2
• InChI: InChI=1S/C17H18N4OS/c1-11-19-14-8-9-23-15(14)16(20-11)18-10-12-4-6-13(7-5-12)17(22)21(2)3/h4-9H,10H2,1-3H3,(H,18,19,20)
• InChIKey: SCWCFJPSOULNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]benzamide
• 别名: N,N-dimethyl-4-{[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 16.744081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8729627
• LogD (pH = 7.4): 2.957617
• Log P: 2.9588115
• 摩尔折射率: 94.3065 cm^3
• 极化性: 35.55576 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4