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

• ChemBase编号: 763186
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(NC(=O)CCNc2nc(nc(c2)C2CNCCC2)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C16H22N6OS/c1-11-20-13(12-3-2-5-17-10-12)9-14(21-11)18-6-4-15(23)22-16-19-7-8-24-16/h7-9,12,17H,2-6,10H2,1H3,(H,18,20,21)(H,19,22,23)
• InChIKey: PRBKGXDMRRMECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.804591
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8858113
• LogD (pH = 7.4): -0.69282246
• Log P: 1.3355795
• 摩尔折射率: 96.4661 cm^3
• 极化性: 35.508213 Å^3
• 极化表面积: 91.83 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: 3
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6