ethyl 1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 520166
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(c(n2c(n1)scc2)CN1C(C(=O)OCC)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H31N5O3S/c1-3-29-20(28)16-7-4-5-9-25(16)15-17-18(22-21-26(17)13-14-30-21)19(27)24-10-6-8-23(2)11-12-24/h13-14,16H,3-12,15H2,1-2H3
• InChIKey: ORFJIEVWKCJRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0408168
• LogD (pH = 7.4): 0.8320922
• Log P: 1.2885784
• 摩尔折射率: 128.8375 cm^3
• 极化性: 44.843975 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.64
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4