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

• ChemBase编号: 830897
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n2c(nc1)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H27N5O3S/c1-23(13-17-11-21-19-5-3-4-8-24(17)19)14-18-12-22-20(25(18)9-10-28-2)29(26,27)15-16-6-7-16/h3-5,8,11-12,16H,6-7,9-10,13-15H2,1-2H3
• InChIKey: MCUBDVMDYVNXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08884114
• LogD (pH = 7.4): 0.75280875
• Log P: 0.78097713
• 摩尔折射率: 113.0776 cm^3
• 极化性: 43.694283 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.17
• LOG S: -0.58
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 9