N,N-diethyl-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 483026
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n12c(C(=O)N3CC(CC3)N(CC)CC)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)OC)CC
• InChI: InChI=1S/C21H26N4O2S/c1-4-23(5-2)16-9-10-24(12-16)20(26)19-14-28-21-22-18(13-25(19)21)15-7-6-8-17(11-15)27-3/h6-8,11,13-14,16H,4-5,9-10,12H2,1-3H3
• InChIKey: NNULBTPIJJDCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77910745
• LogD (pH = 7.4): 0.6117354
• Log P: 2.567111
• 摩尔折射率: 123.572 cm^3
• 极化性: 43.810165 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2