2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 364732
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(NCC(=O)Nc2nccnc2)c2cnccc2)cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1nccnc1)CNC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c1-14-5-6-16(10-15(14)2)20(17-4-3-7-21-11-17)24-13-19(26)25-18-12-22-8-9-23-18/h3-12,20,24H,13H2,1-2H3,(H,23,25,26)
• InChIKey: OSAPBPGVUUZGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48851317
• LogD (pH = 7.4): 1.9797205
• Log P: 2.196403
• 摩尔折射率: 101.8759 cm^3
• 极化性: 38.59911 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 1.94
• LOG S: -2.09
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6