N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide

• ChemBase编号: 634998
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: [nH]1c(nc(cc1=O)C)NCCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H29N5O2/c1-13-11-15(23)22-17(20-13)19-10-9-18-12-16(24)21-14-7-5-3-2-4-6-8-14/h11,14,18H,2-10,12H2,1H3,(H,21,24)(H2,19,20,22,23)
• InChIKey: UVQWHGSCVRSOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide
• IUPAC传统名: N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}amino)acetamide
• 别名: N-cyclooctyl-2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 9.110422
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9848956
• LogD (pH = 7.4): 0.6124558
• Log P: 0.79000676
• 摩尔折射率: 94.4863 cm^3
• 极化性: 36.16169 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.89
• LOG S: -3.26
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7