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

• ChemBase编号: 769986
• 分子式: C21H30N6OS
• 平均质量: 414.5675
• 单一同位素质量: 414.22018061
• SMILES: c1(c(n2c(n1)scc2)CN(CCn1c(ncc1)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C21H30N6OS/c1-17-22-8-11-25(17)13-12-24(2)16-18-19(23-21-27(18)14-15-29-21)20(28)26-9-6-4-3-5-7-10-26/h8,11,14-15H,3-7,9-10,12-13,16H2,1-2H3
• InChIKey: ZCQQJDYTFVVXKD-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)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33739784
• LogD (pH = 7.4): 1.6652837
• Log P: 2.1079865
• 摩尔折射率: 128.1576 cm^3
• 极化性: 43.974953 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.01
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6