N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 709559
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCCn1cncn1
• InChI: InChI=1S/C16H22N6O/c1-12-15(14-4-5-17-7-13(14)8-19-12)9-20-16(23)3-2-6-22-11-18-10-21-22/h8,10-11,17H,2-7,9H2,1H3,(H,20,23)
• InChIKey: YNLGGMDHIAOXSG-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]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.098467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6577106
• LogD (pH = 7.4): -2.125231
• Log P: -0.62861484
• 摩尔折射率: 99.9982 cm^3
• 极化性: 33.37819 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.66
• LOG S: -0.09
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6