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

• ChemBase编号: 630046
• 分子式: C21H30N6OS
• 平均质量: 414.5675
• 单一同位素质量: 414.22018061
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccnc1C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C21H30N6OS/c1-17-23-9-13-25(17)12-7-8-22-16-18-19(24-21-27(18)14-15-29-21)20(28)26-10-5-3-2-4-6-11-26/h9,13-15,22H,2-8,10-12,16H2,1H3
• InChIKey: DSZHJDDZIHOWON-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}[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(2-methylimidazol-1-yl)propyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0684524
• LogD (pH = 7.4): 0.35504583
• Log P: 1.7848983
• 摩尔折射率: 127.7283 cm^3
• 极化性: 43.975056 Å^3
• 极化表面积: 67.46 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: 1
• Log P: 2.19
• LOG S: -4.53
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7