2,6-dimethyl-4-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl acetate

• ChemBase编号: 856038
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(cc(cc1C)CNCCNC(=O)c1ccncc1)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCCNC(=O)c1ccncc1
• InChI: InChI=1S/C19H23N3O3/c1-13-10-16(11-14(2)18(13)25-15(3)23)12-21-8-9-22-19(24)17-4-6-20-7-5-17/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,24)
• InChIKey: QMIVOYAULYFBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[2-(pyridin-4-ylformamido)ethyl]amino}methyl)phenyl acetate
• 别名: 4-({[2-(isonicotinoylamino)ethyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 14.157123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1835437
• LogD (pH = 7.4): 0.33788598
• Log P: 1.8240632
• 摩尔折射率: 96.428 cm^3
• 极化性: 36.864117 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8