{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 440158
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1nccnc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1cnccn1)C
• InChI: InChI=1S/C19H29N5O3S/c1-23(14-16-12-20-8-9-21-16)15-17-13-22-19(24(17)10-5-11-27-2)28(25,26)18-6-3-4-7-18/h8-9,12-13,18H,3-7,10-11,14-15H2,1-2H3
• InChIKey: SPNCVVGBRGKZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.49411967
• LogD (pH = 7.4): 0.50690746
• Log P: 0.507073
• 摩尔折射率: 107.7393 cm^3
• 极化性: 42.63409 Å^3
• 极化表面积: 90.21 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: 8
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.01
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9