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

• ChemBase编号: 354349
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(N(C2CCCCC2)C)c(CNc2nc(C(=O)N)cnc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1cncc(n1)C(=O)N)C1CCCCC1
• InChI: InChI=1S/C18H24N6O/c1-24(14-7-3-2-4-8-14)18-13(6-5-9-21-18)10-22-16-12-20-11-15(23-16)17(19)25/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H2,19,25)(H,22,23)
• InChIKey: GKWOQKCBHNHJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.206945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1519923
• LogD (pH = 7.4): 1.8257706
• Log P: 1.8501998
• 摩尔折射率: 99.1699 cm^3
• 极化性: 36.361256 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6