{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 669269
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(n(c(cn1)CN(CCc1ncccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CCc1ccccn1
• InChI: InChI=1S/C18H26N4O3S/c1-21(10-8-15-6-3-4-9-19-15)13-16-12-20-18(26(2,23)24)22(16)14-17-7-5-11-25-17/h3-4,6,9,12,17H,5,7-8,10-11,13-14H2,1-2H3
• InChIKey: VQVBAWLTNFDUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06501387
• LogD (pH = 7.4): 0.6824884
• Log P: 0.70828265
• 摩尔折射率: 100.6942 cm^3
• 极化性: 39.761574 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.62
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7