3-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 319927
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C1CS(=O)(=O)CC1)CC=C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H28N4O4S/c1-3-7-24(17-6-13-30(27,28)15-17)14-18-19(21(26)23-9-11-29-12-10-23)22-20-16(2)5-4-8-25(18)20/h3-5,8,17H,1,6-7,9-15H2,2H3
• InChIKey: LZTZBNXZGJDDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16182391
• LogD (pH = 7.4): 0.10629404
• Log P: 0.111044444
• 摩尔折射率: 116.6858 cm^3
• 极化性: 44.721874 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: -0.61
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6