{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 519143
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(cncc1)c1ccc(CN(C(Cc2nccnc2)C)C)cc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H21N5/c1-15(11-17-12-19-7-8-21-17)22(2)13-16-3-5-18(6-4-16)23-10-9-20-14-23/h3-10,12,14-15H,11,13H2,1-2H3
• InChIKey: OFBZLVWTRBQMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0362265
• LogD (pH = 7.4): -0.108243756
• Log P: 1.701995
• 摩尔折射率: 101.4439 cm^3
• 极化性: 35.895187 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6