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

• ChemBase编号: 760171
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(cc(CN(C(c2ncncc2)C)C)cc1C)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-8-16(9-13(2)18(12)23-15(4)22)10-21(5)14(3)17-6-7-19-11-20-17/h6-9,11,14H,10H2,1-5H3
• InChIKey: IQWLLLGPDLKBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4387131
• LogD (pH = 7.4): 2.8383477
• Log P: 2.9999452
• 摩尔折射率: 91.0641 cm^3
• 极化性: 34.97492 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.95
• LOG S: -2.14
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6