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

• ChemBase编号: 595346
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H31N5O3S/c1-15(2)23(13-18-20-7-8-22(18)3)12-17-11-21-19(24(17)9-10-27-4)28(25,26)14-16-5-6-16/h7-8,11,15-16H,5-6,9-10,12-14H2,1-4H3
• InChIKey: UBITZSRPKZHFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.4582813
• LogD (pH = 7.4): 1.0077554
• Log P: 1.0264279
• 摩尔折射率: 109.6676 cm^3
• 极化性: 43.00374 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 0.79
• LOG S: -0.39
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 8