2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 777130
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(nc(c(C(=O)NCCSc2n(ccn2)C)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C14H20N6OS/c1-10-11(9-17-13(18-10)19(2)3)12(21)15-6-8-22-14-16-5-7-20(14)4/h5,7,9H,6,8H2,1-4H3,(H,15,21)
• InChIKey: KDEDWRWIRBLMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82332575
• LogD (pH = 7.4): 0.9990614
• Log P: 1.0019605
• 摩尔折射率: 90.0394 cm^3
• 极化性: 32.914757 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6