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

• ChemBase编号: 712797
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1nnccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccnn1)CCNC2
• InChI: InChI=1S/C15H17N5O/c1-10-13(12-4-6-16-7-11(12)8-17-10)9-18-15(21)14-3-2-5-19-20-14/h2-3,5,8,16H,4,6-7,9H2,1H3,(H,18,21)
• InChIKey: JQIKYUKPPWEKAB-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]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyridazine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.516298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5564656
• LogD (pH = 7.4): -2.024221
• Log P: -0.5276217
• 摩尔折射率: 80.9723 cm^3
• 极化性: 29.9299 Å^3
• 极化表面积: 79.8 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: 2
• Log P: -0.95
• LOG S: -0.47
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3