5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 430674
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: c1(nc2n(c1CNCCCn1cncc1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCCn1cncc1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C22H26N6OS/c1-26(12-8-18-6-3-2-4-7-18)21(29)20-19(28-14-15-30-22(28)25-20)16-23-9-5-11-27-13-10-24-17-27/h2-4,6-7,10,13-15,17,23H,5,8-9,11-12,16H2,1H3
• InChIKey: VIQHZTMTYRFZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-({[3-(imidazol-1-yl)propyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4380075
• LogD (pH = 7.4): 0.6816447
• Log P: 1.9354644
• 摩尔折射率: 131.3112 cm^3
• 极化性: 45.154404 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.19
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 10