N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 594345
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H25N5O3/c1-23(13-7-3-2-4-8-13)16-12(6-5-9-19-16)11-20-15(24)10-14-17(25)22-18(26)21-14/h5-6,9,13-14H,2-4,7-8,10-11H2,1H3,(H,20,24)(H2,21,22,25,26)
• InChIKey: JOJJQUYVNCVQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.6263895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20398544
• LogD (pH = 7.4): 0.8750766
• Log P: 0.9020379
• 摩尔折射率: 96.5063 cm^3
• 极化性: 36.729805 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -3.24
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6