5-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 767473
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H18ClN5O2/c1-10-8-18-11(2)14(20-10)21-3-5-22(6-4-21)16(24)13-7-12(17)9-19-15(13)23/h7-9H,3-6H2,1-2H3,(H,19,23)
• InChIKey: ATKSYWWYIMPQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.237239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.087431446
• LogD (pH = 7.4): -0.09235552
• Log P: -0.08679626
• 摩尔折射率: 92.1827 cm^3
• 极化性: 34.015884 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.48
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2