[(5-ethylpyridin-2-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 631734
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(n(c(cn1)CN(Cc1ncc(cc1)CC)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C21H32N4O3S/c1-4-11-29(26,27)21-23-13-19(25(21)16-20-7-6-10-28-20)15-24(3)14-18-9-8-17(5-2)12-22-18/h8-9,12-13,20H,4-7,10-11,14-16H2,1-3H3
• InChIKey: VSIFTYDGDBBPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3722694
• LogD (pH = 7.4): 2.4595401
• Log P: 2.4607794
• 摩尔折射率: 114.8266 cm^3
• 极化性: 45.270226 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.75
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7