N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,6-naphthyridine-3-carboxamide

• ChemBase编号: 706934
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(nc2c(c1)cncc2)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cc2cnccc2nc1C)C
• InChI: InChI=1S/C16H17N5O/c1-10-7-18-15(19-10)9-21(3)16(22)13-6-12-8-17-5-4-14(12)20-11(13)2/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: HATYBRKWNQANPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,6-naphthyridine-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,6-naphthyridine-3-carboxamide
• 别名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,6-naphthyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4763485
• LogD (pH = 7.4): 0.13391092
• Log P: 0.15313035
• 摩尔折射率: 82.7716 cm^3
• 极化性: 32.496544 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3