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

• ChemBase编号: 401200
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ncccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O3S/c1-21(12-16-5-3-4-8-19-16)13-17-11-20-18(22(17)9-10-25-2)26(23,24)14-15-6-7-15/h3-5,8,11,15H,6-7,9-10,12-14H2,1-2H3
• InChIKey: NECKBSGJVZHHJS-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8839332
• LogD (pH = 7.4): 0.93773985
• Log P: 0.93847185
• 摩尔折射率: 100.6426 cm^3
• 极化性: 39.833996 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: 0.61
• LOG S: -0.71
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9