5-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase编号: 746102
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(16-6-4-7-16)25-10-5-11-26(13-12-25)20(28)17-14-22-21(23-15-17)24-18-8-2-1-3-9-18/h1-3,8-9,14-16H,4-7,10-13H2,(H,22,23,24)
• InChIKey: LLJXBORBXXPWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-N-phenylpyrimidin-2-amine
• 别名: 5-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.811567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8247725
• LogD (pH = 7.4): 1.8247765
• Log P: 1.8247782
• 摩尔折射率: 107.2132 cm^3
• 极化性: 40.284676 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4