({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 681287
• 分子式: C21H30N6O2S
• 平均质量: 430.5669
• 单一同位素质量: 430.21509523
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n[nH]c(c1)CCC)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H30N6O2S/c1-5-6-16-9-17(24-23-16)12-25(4)13-18-19(22-21-27(18)7-8-30-21)20(28)26-10-14(2)29-15(3)11-26/h7-9,14-15H,5-6,10-13H2,1-4H3,(H,23,24)/t14-,15+
• InChIKey: LTBFCOJAYVMIAK-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7740133
• LogD (pH = 7.4): 2.2198806
• Log P: 2.2299223
• 摩尔折射率: 130.397 cm^3
• 极化性: 44.758743 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.38
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5