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

• ChemBase编号: 554915
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H24N4O2/c1-11-15(14-2-3-17-7-12(14)8-19-11)9-20-16(21)6-13-10-22-5-4-18-13/h8,13,17-18H,2-7,9-10H2,1H3,(H,20,21)
• InChIKey: PTSHQSGKJDMOBM-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]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.419984
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.301258
• LogD (pH = 7.4): -3.0524545
• Log P: -0.98347414
• 摩尔折射率: 84.5458 cm^3
• 极化性: 33.023838 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.21
• LOG S: 0.46
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4