3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 404301
• 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)ncccc1O
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ncccc1O)CCNC2
• InChI: InChI=1S/C16H18N4O2/c1-10-13(12-4-6-17-7-11(12)8-19-10)9-20-16(22)15-14(21)3-2-5-18-15/h2-3,5,8,17,21H,4,6-7,9H2,1H3,(H,20,22)
• InChIKey: VJRLVFBJMXKIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5199647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7075858
• LogD (pH = 7.4): -0.11552886
• Log P: 0.09505865
• 摩尔折射率: 83.0899 cm^3
• 极化性: 31.42354 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -0.94
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3