4,6-dimethyl-3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 507865
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H19N7O2/c1-10-7-11(2)22-16(25)12(10)17(26)24-5-3-23(4-6-24)15-13-14(19-8-18-13)20-9-21-15/h7-9H,3-6H2,1-2H3,(H,22,25)(H,18,19,20,21)
• InChIKey: MLMWOUJIXWWCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.812184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35567057
• LogD (pH = 7.4): -0.2519541
• Log P: -0.24714431
• 摩尔折射率: 98.2258 cm^3
• 极化性: 35.955498 Å^3
• 极化表面积: 107.11 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.1
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 2