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

• ChemBase编号: 850214
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)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(c1CNCc1n[nH]c(c1)c1ccccc1)ccs2
• InChI: InChI=1S/C23H26N6O2S/c1-15-13-28(14-16(2)31-15)22(30)21-20(29-8-9-32-23(29)25-21)12-24-11-18-10-19(27-26-18)17-6-4-3-5-7-17/h3-10,15-16,24H,11-14H2,1-2H3,(H,26,27)/t15-,16+
• InChIKey: LWYKGBCNBNMLGP-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)[(5-phenyl-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)[(5-phenyl-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-[(5-phenyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.521948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.042922
• LogD (pH = 7.4): 2.1716344
• Log P: 2.2474484
• 摩尔折射率: 135.8413 cm^3
• 极化性: 48.372322 Å^3
• 极化表面积: 87.55 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: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -5.67
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6