2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 569076
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N5O2/c1-12-6-4-7-13(2)17(12)27-19-15(8-5-9-22-19)10-23-18(26)16-11-24-20(21)25-14(16)3/h4-9,11H,10H2,1-3H3,(H,23,26)(H2,21,24,25)
• InChIKey: WRJZWYKPGWIXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7315526
• LogD (pH = 7.4): 2.7336433
• Log P: 2.7336702
• 摩尔折射率: 105.0277 cm^3
• 极化性: 38.679207 Å^3
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5