2-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 626711
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(C2CCCC2)ccn1)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C13H20N4O/c1-14-12(18)9-17(2)13-15-8-7-11(16-13)10-5-3-4-6-10/h7-8,10H,3-6,9H2,1-2H3,(H,14,18)
• InChIKey: BTTMJGLBZXZREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[(4-cyclopentylpyrimidin-2-yl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-(4-cyclopentylpyrimidin-2-yl)-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.3434305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5235176
• LogD (pH = 7.4): 1.5314833
• Log P: 1.5315858
• 摩尔折射率: 71.0931 cm^3
• 极化性: 26.660534 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4