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

• ChemBase编号: 722079
• 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)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-13-18(17-5-6-21-10-16(17)11-24-13)12-25-20(26)15-4-2-3-14(9-15)19-22-7-8-23-19/h2-4,7-9,11,21H,5-6,10,12H2,1H3,(H,22,23)(H,25,26)
• InChIKey: DSGIKZFYBJLUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 3-(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: 12.621574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.502959
• LogD (pH = 7.4): -0.33484244
• Log P: 1.1902705
• 摩尔折射率: 111.6943 cm^3
• 极化性: 38.778805 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: 1.04
• LOG S: -1.32
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4