4-[4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 459191
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(#CCCO)c1ccc(CN(C(Cc2nccnc2)C)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(C(Cc1nccnc1)C)C
• InChI: InChI=1S/C19H23N3O/c1-16(13-19-14-20-10-11-21-19)22(2)15-18-8-6-17(7-9-18)5-3-4-12-23/h6-11,14,16,23H,4,12-13,15H2,1-2H3
• InChIKey: JBIGTYOAHBTSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[methyl(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2730421
• LogD (pH = 7.4): 0.31460628
• Log P: 1.933986
• 摩尔折射率: 90.6983 cm^3
• 极化性: 35.673096 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.34
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8