6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 627190
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-15-11-24-18(13-23-15)14-26-19-8-7-16(12-25-19)20(27)22-10-4-6-17-5-2-3-9-21-17/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,22,27)(H,25,26)
• InChIKey: FWRPOVYPAPJRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(5-methylpyrazin-2-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.630902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34940615
• LogD (pH = 7.4): 0.5107178
• Log P: 0.5130423
• 摩尔折射率: 104.1395 cm^3
• 极化性: 39.02888 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.74
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8