N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 368842
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C17H20N6O2S/c1-18-17-19-11(10-26-17)16(24)20-15-14-12(22(2)21-15)4-3-5-13(14)23-6-8-25-9-7-23/h3-5,10H,6-9H2,1-2H3,(H,18,19)(H,20,21,24)
• InChIKey: ZBENZQCRGBRJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.727479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1975198
• LogD (pH = 7.4): 2.1973464
• Log P: 2.1975408
• 摩尔折射率: 115.1427 cm^3
• 极化性: 38.271442 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.34
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4