{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 675861
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(C(c1ncncc1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H31N5O3S/c1-16(19-9-10-21-15-23-19)24(2)14-17-13-22-20(25(17)11-6-12-28-3)29(26,27)18-7-4-5-8-18/h9-10,13,15-16,18H,4-8,11-12,14H2,1-3H3
• InChIKey: ANFAWXFIEXZOKH-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5572934
• LogD (pH = 7.4): 1.5872757
• Log P: 1.5876718
• 摩尔折射率: 113.2113 cm^3
• 极化性: 44.472954 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: 0.76
• LOG S: -0.24
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9