2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 573503
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H18N6O3/c1-20-13(10-14(24)21(2)17(20)26)16(25)23-8-6-22(7-9-23)15-12(11-18)4-3-5-19-15/h3-5,10H,6-9H2,1-2H3
• InChIKey: FUZIKJLHINGCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16965994
• LogD (pH = 7.4): -0.16879284
• Log P: -0.16878177
• 摩尔折射率: 95.1104 cm^3
• 极化性: 34.682693 Å^3
• 极化表面积: 100.85 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: 0
• Log P: -0.24
• LOG S: -3.15
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 2