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

• ChemBase编号: 556969
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(c(n2c(n1)scc2)CN(CC(=O)OCC)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C18H27N5O3S/c1-4-26-15(24)13-21(3)12-14-16(19-18-23(14)10-11-27-18)17(25)22-7-5-6-20(2)8-9-22/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: OZRZVJSJMVHIME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0346236
• LogD (pH = 7.4): -0.22900271
• Log P: 0.22625603
• 摩尔折射率: 116.9502 cm^3
• 极化性: 40.06245 Å^3
• 极化表面积: 70.39 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: 0.57
• LOG S: -0.62
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5