3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 865139
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(NC(=O)CCNc2nc(c3c(nc(cc3)C)C)ccn2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C17H18N6OS/c1-11-3-4-13(12(2)21-11)14-5-7-18-16(22-14)19-8-6-15(24)23-17-20-9-10-25-17/h3-5,7,9-10H,6,8H2,1-2H3,(H,18,19,22)(H,20,23,24)
• InChIKey: NPMXIMUXMKXWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: N~3~-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N~1~-1,3-thiazol-2-yl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.768832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2810392
• LogD (pH = 7.4): 1.7601798
• Log P: 1.771784
• 摩尔折射率: 98.3954 cm^3
• 极化性: 37.366077 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6