5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 795319
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H27N7/c1-3-4-19-17-20-11-15(12-21-17)13-23-7-9-24(10-8-23)14-16-18-5-6-22(16)2/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,19,20,21)
• InChIKey: NOPIFYRZIZXRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9700647
• LogD (pH = 7.4): 0.6428101
• Log P: 0.7719919
• 摩尔折射率: 98.5186 cm^3
• 极化性: 36.740147 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 0.12
• LOG S: -2.01
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7