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

• ChemBase编号: 792510
• 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(Cc1ncncc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccncn1)C
• InChI: InChI=1S/C19H29N5O3S/c1-23(13-16-8-9-20-15-22-16)14-17-12-21-19(24(17)10-5-11-27-2)28(25,26)18-6-3-4-7-18/h8-9,12,15,18H,3-7,10-11,13-14H2,1-2H3
• InChIKey: PWEHBKSHHPDIIZ-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)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0023438
• LogD (pH = 7.4): 1.018695
• Log P: 1.0189074
• 摩尔折射率: 108.7174 cm^3
• 极化性: 42.637527 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