{imidazo[1,2-a]pyridin-3-ylmethyl}({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 718009
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(n(c(cn1)CN(Cc1n2c(nc1)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C19H25N5O3S/c1-22(12-15-10-20-18-7-3-4-8-23(15)18)13-16-11-21-19(28(2,25)26)24(16)14-17-6-5-9-27-17/h3-4,7-8,10-11,17H,5-6,9,12-14H2,1-2H3
• InChIKey: STALQSSDYCTKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.378487
• LogD (pH = 7.4): 0.2856006
• Log P: 0.31377518
• 摩尔折射率: 108.4298 cm^3
• 极化性: 41.85857 Å^3
• 极化表面积: 81.73 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: 8
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.82
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6