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

• ChemBase编号: 367742
• 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)C2CCNCC2)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H22N6OS/c1-11-20-13(12-2-5-17-6-3-12)10-14(21-11)18-7-4-15(23)22-16-19-8-9-24-16/h8-10,12,17H,2-7H2,1H3,(H,18,20,21)(H,19,22,23)
• InChIKey: MFQYJZWLCRTHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.83127
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0429444
• LogD (pH = 7.4): -1.0661863
• Log P: 1.0869246
• 摩尔折射率: 96.6201 cm^3
• 极化性: 35.50857 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: 1.54
• LOG S: -3.04
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6