N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 546102
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: Cc1nc(CCNC(=O)c2cccc(c2)NCc2sccc2C)nc(c1)C
• InChI: InChI=1S/C21H24N4OS/c1-14-8-10-27-19(14)13-23-18-6-4-5-17(12-18)21(26)22-9-7-20-24-15(2)11-16(3)25-20/h4-6,8,10-12,23H,7,9,13H2,1-3H3,(H,22,26)
• InChIKey: BZJOMQSRNPHDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.116394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5362
• LogD (pH = 7.4): 3.5377798
• Log P: 3.5377998
• 摩尔折射率: 111.4406 cm^3
• 极化性: 41.15717 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7