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

• ChemBase编号: 622017
• 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)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O/c1-14-19(18-6-7-21-10-16(18)11-23-14)12-24-20(26)15-2-4-17(5-3-15)25-9-8-22-13-25/h2-5,8-9,11,13,21H,6-7,10,12H2,1H3,(H,24,26)
• InChIKey: MZENJSXETRDQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 4-(1H-imidazol-1-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: 15.44183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4570465
• LogD (pH = 7.4): -0.48201463
• Log P: 1.0471349
• 摩尔折射率: 111.5863 cm^3
• 极化性: 38.785725 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: 0.86
• LOG S: -1.17
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4