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

• ChemBase编号: 513133
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2c(C(=O)NCc3c4c(cnc3C)CNCC4)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-14-19(16-7-8-22-11-15(16)12-24-14)13-25-21(27)18-6-4-3-5-17(18)20-23-9-10-26(20)2/h3-6,9-10,12,22H,7-8,11,13H2,1-2H3,(H,25,27)
• InChIKey: PTMKXXWNILVVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-methylimidazol-2-yl)benzamide
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.149485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1076071
• LogD (pH = 7.4): -0.096695706
• Log P: 1.4139466
• 摩尔折射率: 116.591 cm^3
• 极化性: 40.545666 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.7
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4