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

• ChemBase编号: 630823
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c1(nc2n(c1CNCCn1nccc1)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCn1cccn1)ccs2
• InChI: InChI=1S/C18H24N6O2S/c1-13-11-22(12-14(2)26-13)17(25)16-15(24-8-9-27-18(24)21-16)10-19-5-7-23-6-3-4-20-23/h3-4,6,8-9,13-14,19H,5,7,10-12H2,1-2H3/t13-,14+
• InChIKey: MOHSFLNQQLFQQH-OKILXGFUSA-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)[2-(1H-pyrazol-1-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)[2-(pyrazol-1-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]-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5042393
• LogD (pH = 7.4): 0.2149061
• Log P: 0.799674
• 摩尔折射率: 126.0422 cm^3
• 极化性: 39.260925 Å^3
• 极化表面积: 76.69 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: 1
• Log P: 0.68
• LOG S: -3.78
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6