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

• ChemBase编号: 773554
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cnccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccnc1)CCNC2
• InChI: InChI=1S/C16H18N4O/c1-11-15(14-4-6-18-8-13(14)9-19-11)10-20-16(21)12-3-2-5-17-7-12/h2-3,5,7,9,18H,4,6,8,10H2,1H3,(H,20,21)
• InChIKey: PCGQWQJDDVETHG-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]pyridine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.768614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9676259
• LogD (pH = 7.4): -1.4303669
• Log P: 0.06629794
• 摩尔折射率: 81.481 cm^3
• 极化性: 30.799568 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 0.24
• LOG S: -1.47
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3