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

• ChemBase编号: 767413
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H29N5O3S/c1-14(2)22(13-17-19-7-8-21(17)3)11-15-10-20-18(27(4,24)25)23(15)12-16-6-5-9-26-16/h7-8,10,14,16H,5-6,9,11-13H2,1-4H3
• InChIKey: KGCGZELVYGZDBL-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}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• Acid pKa: 19.310137
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.008957243
• LogD (pH = 7.4): 0.5405519
• Log P: 0.5592259
• 摩尔折射率: 105.0198 cm^3
• 极化性: 41.16898 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 0.28
• LOG S: 0.56
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6