2,6-dimethyl-4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenyl acetate

• ChemBase编号: 768129
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(cc(cc1C)CNCc1ncc(nc1)C)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1cnc(cn1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-5-15(6-12(2)17(11)22-14(4)21)8-18-9-16-10-19-13(3)7-20-16/h5-7,10,18H,8-9H2,1-4H3
• InChIKey: CGAPGIQTULBAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[(5-methylpyrazin-2-yl)methyl]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): -0.341616
• LogD (pH = 7.4): 1.2964401
• Log P: 1.6676687
• 摩尔折射率: 84.8889 cm^3
• 极化性: 33.05341 Å^3
• 极化表面积: 64.11 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6