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

• ChemBase编号: 837833
• 分子式: C22H33N5O3S
• 平均质量: 447.59412
• 单一同位素质量: 447.23041094
• SMILES: c1(c(n2c(n1)scc2)CN1C(CC(=O)OCC)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5O3S/c1-3-30-19(28)15-17-7-4-5-9-26(17)16-18-20(23-22-27(18)13-14-31-22)21(29)25-10-6-8-24(2)11-12-25/h13-14,17H,3-12,15-16H2,1-2H3
• InChIKey: MDKGVLBANXSNCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4577706
• LogD (pH = 7.4): 0.71019894
• Log P: 1.373402
• 摩尔折射率: 133.4618 cm^3
• 极化性: 46.678112 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: 1.98
• LOG S: -1.39
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5