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

• ChemBase编号: 661634
• 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(Cc1c([nH]nc1C)C)C)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(c1CN(Cc1c(C)n[nH]c1C)C)ccs2
• InChI: InChI=1S/C20H28N6O2S/c1-12-8-25(9-13(2)28-12)19(27)18-17(26-6-7-29-20(26)21-18)11-24(5)10-16-14(3)22-23-15(16)4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)/t12-,13+
• InChIKey: UMHKXXCVHJHKRB-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03834978
• LogD (pH = 7.4): 1.224508
• Log P: 1.3127296
• 摩尔折射率: 126.3857 cm^3
• 极化性: 42.84673 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.6
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5