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

• ChemBase编号: 556600
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1ncncc1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H28N6OS/c1-16(17-8-9-22-15-23-17)25(2)14-18-19(24-21-27(18)12-13-29-21)20(28)26-10-6-4-3-5-7-11-26/h8-9,12-13,15-16H,3-7,10-11,14H2,1-2H3
• InChIKey: AIJYFKMQGTXXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0532455
• LogD (pH = 7.4): 2.518431
• Log P: 2.5291936
• 摩尔折射率: 127.025 cm^3
• 极化性: 43.682312 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.12
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5