6-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

• ChemBase编号: 499876
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc(NCc2c(Oc3c(cccc3C)C)nccc2)cnc1)C(=O)N
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNc1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C19H19N5O2/c1-12-5-3-6-13(2)17(12)26-19-14(7-4-8-22-19)9-23-16-11-21-10-15(24-16)18(20)25/h3-8,10-11H,9H2,1-2H3,(H2,20,25)(H,23,24)
• InChIKey: IYOUOUZVLVMAHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.206892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4699504
• LogD (pH = 7.4): 2.4700153
• Log P: 2.4700155
• 摩尔折射率: 100.0503 cm^3
• 极化性: 36.918903 Å^3
• 极化表面积: 103.02 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: 2.48
• LOG S: -3.87
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6