{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 778048
• 分子式: C23H27N7OS
• 平均质量: 449.57178
• 单一同位素质量: 449.19977952
• SMILES: c1(nc2n(c1CNCc1ccc(n3nccc3)cc1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCc1ccc(cc1)n1cccn1)ccs2
• InChI: InChI=1S/C23H27N7OS/c1-27-9-3-10-28(13-12-27)22(31)21-20(29-14-15-32-23(29)26-21)17-24-16-18-4-6-19(7-5-18)30-11-2-8-25-30/h2,4-8,11,14-15,24H,3,9-10,12-13,16-17H2,1H3
• InChIKey: APTHAFFSSIFJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}({[4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: ({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[4-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7824943
• LogD (pH = 7.4): 0.61957604
• Log P: 1.6728144
• 摩尔折射率: 139.0275 cm^3
• 极化性: 48.5342 Å^3
• 极化表面积: 70.7 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: 1
• Log P: 0.88
• LOG S: -3.92
• 极化表面积: 70.7 Å^2
• 可自由旋转的化学键: 6