2-(methylamino)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 525103
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(nc(sc1)NC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O2S/c1-15-14-19-11(8-23-14)13(21)16-7-10-6-12(18-9-17-10)20-2-4-22-5-3-20/h6,8-9H,2-5,7H2,1H3,(H,15,19)(H,16,21)
• InChIKey: VOYLPRUDFIIUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.51796
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5906975
• LogD (pH = 7.4): 0.6153453
• Log P: 0.615669
• 摩尔折射率: 89.1079 cm^3
• 极化性: 32.15796 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.84
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 5