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

• ChemBase编号: 753753
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)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(c1CNCCCn1ccnc1C)ccs2
• InChI: InChI=1S/C20H28N6O2S/c1-14-12-25(13-15(2)28-14)19(27)18-17(26-9-10-29-20(26)23-18)11-21-5-4-7-24-8-6-22-16(24)3/h6,8-10,14-15,21H,4-5,7,11-13H2,1-3H3/t14-,15+
• InChIKey: YTKNQXWRNLWUDZ-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)[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[3-(2-methylimidazol-1-yl)propyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 极化性: 42.857094 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.193081
• LogD (pH = 7.4): -0.76946133
• Log P: 0.66004443
• 摩尔折射率: 124.2964 cm^3

Provided by Chembridge

• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.55