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

• ChemBase编号: 718273
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(c(n2c(n1)scc2)CN(CCOc1ccc(cc1)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN(CCOc1ccc(cc1)C)C)ccs2
• InChI: InChI=1S/C23H31N5O2S/c1-18-5-7-19(8-6-18)30-15-13-26(3)17-20-21(24-23-28(20)14-16-31-23)22(29)27-10-4-9-25(2)11-12-27/h5-8,14,16H,4,9-13,15,17H2,1-3H3
• InChIKey: FNNLLWMSOWKQTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5213563
• LogD (pH = 7.4): 1.7002233
• Log P: 2.4030416
• 摩尔折射率: 136.9413 cm^3
• 极化性: 47.59077 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.18
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7