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

• ChemBase编号: 466586
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c(n2c(n1)scc2)CN(C1CC1)CC)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCN(C1CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H27N5OS/c1-3-21(14-5-6-14)13-15-16(19-18-23(15)11-12-25-18)17(24)22-8-4-7-20(2)9-10-22/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: PCJSYNKWWGLQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2684073
• LogD (pH = 7.4): 0.12441559
• Log P: 1.0679432
• 摩尔折射率: 113.3077 cm^3
• 极化性: 38.517513 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.42
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5