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

• ChemBase编号: 476216
• 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(CCn1nccc1)CC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)CCn1cccn1
• InChI: InChI=1S/C20H28N6O2S/c1-4-23(8-9-25-7-5-6-21-25)14-17-18(22-20-26(17)10-11-29-20)19(27)24-12-15(2)28-16(3)13-24/h5-7,10-11,15-16H,4,8-9,12-14H2,1-3H3/t15-,16+
• InChIKey: UVTYYJGWIAMUQZ-IYBDPMFKSA-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)(ethyl)[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)(ethyl)[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]-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32726705
• LogD (pH = 7.4): 1.2529011
• Log P: 1.5395299
• 摩尔折射率: 136.0855 cm^3
• 极化性: 42.926327 Å^3
• 极化表面积: 67.9 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.93
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6