[2,4,6-trimethyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenyl]methyl acetate

• ChemBase编号: 524333
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c(cc(c1CNCc1ncc(nc1)C)C)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1ncc(nc1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12-6-13(2)19(11-24-16(5)23)15(4)18(12)10-20-8-17-9-21-14(3)7-22-17/h6-7,9,20H,8,10-11H2,1-5H3
• InChIKey: ODXRCQVEOOCYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenyl]methyl acetate
• IUPAC传统名: [2,4,6-trimethyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenyl]methyl acetate
• 别名: 2,4,6-trimethyl-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04339632
• LogD (pH = 7.4): 1.742442
• Log P: 2.2476048
• 摩尔折射率: 94.7651 cm^3
• 极化性: 36.675045 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: 1.88
• LOG S: -2.18
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7