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

• ChemBase编号: 409250
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H28N4O/c1-15-20(19-10-11-22-12-17(19)13-23-15)14-24-21(26)9-6-16-4-7-18(8-5-16)25(2)3/h4-5,7-8,13,22H,6,9-12,14H2,1-3H3,(H,24,26)
• InChIKey: WGYRCMPSUOZEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.679809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3139523
• LogD (pH = 7.4): 0.31869212
• Log P: 1.8167483
• 摩尔折射率: 106.7189 cm^3
• 极化性: 40.42785 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.44
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6