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

• ChemBase编号: 554128
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-13-18(17-8-9-22-10-16(17)11-23-13)12-24-21(27)19-14(2)25-20(26-19)15-6-4-3-5-7-15/h3-7,11,22H,8-10,12H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: APECOGVCMJJHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.620604
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2594519
• LogD (pH = 7.4): 0.27898276
• Log P: 1.4791205
• 摩尔折射率: 116.472 cm^3
• 极化性: 40.55329 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: 2.16
• LOG S: -2.38
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4