N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 380452
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCc2ncc(nc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCc1cnc(cn1)C)Cc1nccn1C
• InChI: InChI=1S/C19H23N7O/c1-4-26(13-18-20-7-8-25(18)3)19(27)15-5-6-17(23-10-15)24-12-16-11-21-14(2)9-22-16/h5-11H,4,12-13H2,1-3H3,(H,23,24)
• InChIKey: HDKMHQHINXCLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-{[(5-methylpyrazin-2-yl)methyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(5-methyl-2-pyrazinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 17.802845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7789917
• LogD (pH = 7.4): -0.13687034
• Log P: -0.11757464
• 摩尔折射率: 104.188 cm^3
• 极化性: 38.5146 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 0.12
• LOG S: -4.64
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6