{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 346368
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1c(cncc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C19H28N4O3S/c1-15-10-20-7-6-17(15)12-22(2)13-18-11-21-19(23(18)8-9-26-3)27(24,25)14-16-4-5-16/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
• InChIKey: FJAPLXCVPPHFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.014688
• LogD (pH = 7.4): 1.3635699
• Log P: 1.3704214
• 摩尔折射率: 106.206 cm^3
• 极化性: 41.59477 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: 1.06
• LOG S: -0.43
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9