5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 364208
• 分子式: C17H16N6OS2
• 平均质量: 384.47854
• 单一同位素质量: 384.08270116
• SMILES: c1(c2nc(ncc2OC)NCc2nc(sc2)c2sccc2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H16N6OS2/c1-23-12(5-6-20-23)15-13(24-2)9-19-17(22-15)18-8-11-10-26-16(21-11)14-4-3-7-25-14/h3-7,9-10H,8H2,1-2H3,(H,18,19,22)
• InChIKey: NTKWCCBCYTZHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.498739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6885543
• LogD (pH = 7.4): 2.6911876
• Log P: 2.6912212
• 摩尔折射率: 124.1607 cm^3
• 极化性: 39.89027 Å^3
• 极化表面积: 77.75 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: 1
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6