2-methyl-4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 423554
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(CN(Cc2ccc(CCC(O)(C)C)cc2)C)cncc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O/c1-18(2,22)9-8-15-4-6-16(7-5-15)13-21(3)14-17-12-19-10-11-20-17/h4-7,10-12,22H,8-9,13-14H2,1-3H3
• InChIKey: GWPUKOXSQXNINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(2-pyrazinylmethyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6183889
• LogD (pH = 7.4): 1.8485488
• Log P: 1.9482745
• 摩尔折射率: 89.6062 cm^3
• 极化性: 34.93804 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.84
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7