5-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 564783
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c(CNC(=O)c2ncc(nc2)O)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N6O2/c1-25(10-7-15-6-2-3-8-20-15)18-14(5-4-9-21-18)11-24-19(27)16-12-23-17(26)13-22-16/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: FGSBCMANIOQOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708778
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.35867366
• LogD (pH = 7.4): 1.2910429
• Log P: 1.3235472
• 摩尔折射率: 101.4724 cm^3
• 极化性: 37.82399 Å^3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.36
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 7