N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 361591
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H18N4O2/c1-10-14(13-4-5-17-6-12(13)8-18-10)9-20-16(22)11-2-3-15(21)19-7-11/h2-3,7-8,17H,4-6,9H2,1H3,(H,19,21)(H,20,22)
• InChIKey: ZUZGRLOPCVFAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9234927
• LogD (pH = 7.4): -2.3910904
• Log P: -1.0138623
• 摩尔折射率: 84.3682 cm^3
• 极化性: 31.534843 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.596628

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.7
• LOG S: 0.07
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3