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

• ChemBase编号: 633504
• 分子式: C20H29N7OS
• 平均质量: 415.55556
• 单一同位素质量: 415.21542958
• SMILES: c1(c(n2c(n1)scc2)CN(CCn1nccc1)CC)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCN(Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C)CCn1cccn1
• InChI: InChI=1S/C20H29N7OS/c1-3-24(11-13-26-9-4-6-21-26)16-17-18(22-20-27(17)14-15-29-20)19(28)25-8-5-7-23(2)10-12-25/h4,6,9,14-15H,3,5,7-8,10-13,16H2,1-2H3
• InChIKey: ABWHEJSBVKAJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1493826
• LogD (pH = 7.4): 0.10237965
• Log P: 0.8319596
• 摩尔折射率: 139.0889 cm^3
• 极化性: 43.737484 Å^3
• 极化表面积: 61.91 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.24
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 6