2-(dimethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 719943
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H19N5OS2/c1-11-13(8-18-17(19-11)21(2)3)16(23)22(4)9-12-10-25-15(20-12)14-6-5-7-24-14/h5-8,10H,9H2,1-4H3
• InChIKey: VZJKZNRLTRRTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N,4-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5315893
• LogD (pH = 7.4): 2.5325716
• Log P: 2.532584
• 摩尔折射率: 111.8505 cm^3
• 极化性: 37.99873 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5