2-(4-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 553618
• 分子式: C20H32N6O3S
• 平均质量: 436.57148
• 单一同位素质量: 436.22565991
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CCN(c2ncccn2)CC1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2ncccn2)cnc1S(=O)(=O)CCC(C)C
• InChI: InChI=1S/C20H32N6O3S/c1-17(2)5-14-30(27,28)20-23-15-18(26(20)12-13-29-3)16-24-8-10-25(11-9-24)19-21-6-4-7-22-19/h4,6-7,15,17H,5,8-14,16H2,1-3H3
• InChIKey: AKAGMKMIFSSLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-[4-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.6500334
• LogD (pH = 7.4): 1.6737448
• Log P: 1.6740556
• 摩尔折射率: 118.3482 cm^3
• 极化性: 45.628254 Å^3
• 极化表面积: 93.45 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: 0.98
• LOG S: -1.75
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8