4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 519495
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23N5O2/c1-14-20-8-7-18(21-14)16-5-3-6-17(13-16)22-19(26)24-10-4-9-23(11-12-24)15(2)25/h3,5-8,13H,4,9-12H2,1-2H3,(H,22,26)
• InChIKey: QTSFINBXKMOMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3414233
• LogD (pH = 7.4): 1.3430375
• Log P: 1.3430588
• 摩尔折射率: 100.6307 cm^3
• 极化性: 38.79386 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2