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

• ChemBase编号: 452087
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-13-18(15-6-7-21-10-14(15)11-24-13)12-25-20(26)17-5-3-2-4-16(17)19-22-8-9-23-19/h2-5,8-9,11,21H,6-7,10,12H2,1H3,(H,22,23)(H,25,26)
• InChIKey: IABLMZDQXGJATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 2-(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: 12.355415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4047258
• LogD (pH = 7.4): -0.32531095
• Log P: 1.1902705
• 摩尔折射率: 111.6943 cm^3
• 极化性: 38.78384 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.21
• LOG S: -1.92
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4