{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 612809
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(n(c(cn1)CN(Cc1n2c(nc1C)cccc2)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C19H27N5O3S/c1-5-28(25,26)19-20-12-16(23(19)10-11-27-4)13-22(3)14-17-15(2)21-18-8-6-7-9-24(17)18/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: XCZYGWDOHHTECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26723376
• LogD (pH = 7.4): 0.4629038
• Log P: 0.488578
• 摩尔折射率: 110.4757 cm^3
• 极化性: 42.504936 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.37
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7