N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 692436
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(ncc(c1C)C(NC(=O)CN1C(=O)CCC1)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CN1CCCC1=O
• InChI: InChI=1S/C18H21N5O2/c1-12(21-16(24)11-23-9-3-4-17(23)25)15-10-20-18(22-13(15)2)14-5-7-19-8-6-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,24)
• InChIKey: ZWQQKELDHNUUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.681883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16675189
• LogD (pH = 7.4): 0.16944456
• Log P: 0.16947922
• 摩尔折射率: 103.4995 cm^3
• 极化性: 36.105877 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.99
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5