2-[methyl({4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl})amino]ethan-1-ol

• ChemBase编号: 730175
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-17-16-20(8-9-22-17)24-10-3-11-25(13-12-24)21(27)18-4-6-19(7-5-18)23(2)14-15-26/h4-9,16,26H,3,10-15H2,1-2H3
• InChIKey: RZUZXAYBAIKQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl})amino]ethanol
• 别名: 2-[methyl(4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}phenyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.046952743
• LogD (pH = 7.4): 0.1480872
• Log P: 1.4010774
• 摩尔折射率: 109.4993 cm^3
• 极化性: 40.517384 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5