3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 547897
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: n1c(c(cnc1NCCC(=O)Nc1nccs1)C)N(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H18N6OS/c1-9-8-16-12(18-11(9)19(2)3)14-5-4-10(20)17-13-15-6-7-21-13/h6-8H,4-5H2,1-3H3,(H,14,16,18)(H,15,17,20)
• InChIKey: SBSSYTIMORDMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.37
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.73291194
• LogD (pH = 7.4): 1.7820941
• Log P: 1.9095631
• 摩尔折射率: 86.3884 cm^3
• 极化性: 30.432865 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.768904
• 质子受体: 6