N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 391397
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H26N6O2/c1-16-5-2-6-18(27)25(16)10-4-9-20-17(26)15-23-11-13-24(14-12-23)19-21-7-3-8-22-19/h2-3,5-8H,4,9-15H2,1H3,(H,20,26)
• InChIKey: GKDHLHZQSMQBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.212806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.614412
• LogD (pH = 7.4): -0.103171386
• Log P: -0.09055285
• 摩尔折射率: 107.608 cm^3
• 极化性: 39.320923 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7