N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 473205
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-14-19(17-6-8-22-10-16(17)11-23-14)12-24-20(26)7-9-25-13-15-4-2-3-5-18(15)21(25)27/h2-5,11,22H,6-10,12-13H2,1H3,(H,24,26)
• InChIKey: YRUOFLNUGRDNFJ-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-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.948287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6382473
• LogD (pH = 7.4): -1.10601
• Log P: 0.39060324
• 摩尔折射率: 104.5921 cm^3
• 极化性: 39.54002 Å^3
• 极化表面积: 74.33 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: -0.77
• LOG S: -1.21
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5