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

• ChemBase编号: 555588
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(=O)n(CC(=O)N(CCN(C2CCCC2)C)C)cccn1
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C15H24N4O2/c1-17(13-6-3-4-7-13)10-11-18(2)14(20)12-19-9-5-8-16-15(19)21/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3
• InChIKey: PLTCPXZZXJSGTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2817163
• LogD (pH = 7.4): -1.9059496
• Log P: 0.069008835
• 摩尔折射率: 82.108 cm^3
• 极化性: 31.341373 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.1
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6