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

• ChemBase编号: 823172
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: c1(c(n2c(n1)scc2)CN(CCc1cn(nc1)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H28N6O2S/c1-14-10-25(11-15(2)28-14)19(27)18-17(26-7-8-29-20(26)22-18)13-23(3)6-5-16-9-21-24(4)12-16/h7-9,12,14-15H,5-6,10-11,13H2,1-4H3/t14-,15+
• InChIKey: ZORSAEMXNSFGOA-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8722793
• LogD (pH = 7.4): 0.85601467
• Log P: 1.3941354
• 摩尔折射率: 136.6155 cm^3
• 极化性: 42.850155 Å^3
• 极化表面积: 67.9 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: 7
• 质子供体: 0
• Log P: 1.02
• LOG S: -3.14
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6