2,6-dimethyl-4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl acetate

• ChemBase编号: 820445
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(cc(cc1C)CNC(Cc1nccnc1)C)C)OC(=O)C
• Canonical SMILES: CC(Cc1cnccn1)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H23N3O2/c1-12-7-16(8-13(2)18(12)23-15(4)22)10-21-14(3)9-17-11-19-5-6-20-17/h5-8,11,14,21H,9-10H2,1-4H3
• InChIKey: PWGVMSLBZGATIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9701145
• LogD (pH = 7.4): 0.18739048
• Log P: 2.1898863
• 摩尔折射率: 89.4156 cm^3
• 极化性: 34.897247 Å^3
• 极化表面积: 64.11 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: 1.81
• LOG S: -2.02
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7