2-(butan-2-ylsulfanyl)-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 468917
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cnc(nc2)SC(CC)C)CC1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H28N6S/c1-4-15(2)25-18-20-11-16(12-21-18)13-23-7-9-24(10-8-23)14-17-19-5-6-22(17)3/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3
• InChIKey: SZIXOEVHWZWEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-ylsulfanyl)-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)-2-(sec-butylsulfanyl)pyrimidine
• 别名: 2-(sec-butylthio)-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7577614
• LogD (pH = 7.4): 2.064679
• Log P: 2.13645
• 摩尔折射率: 105.6009 cm^3
• 极化性: 40.52059 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.9
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7