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

• ChemBase编号: 469500
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1ncccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-13-17(16-7-9-19-10-14(16)11-21-13)12-22-18(23)6-5-15-4-2-3-8-20-15/h2-4,8,11,19H,5-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: LSVDIRQEMUHILS-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]-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(pyridin-2-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.234362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7100623
• LogD (pH = 7.4): -1.1322805
• Log P: 0.36494794
• 摩尔折射率: 89.7096 cm^3
• 极化性: 34.69896 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -1.07
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5