2-[4-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 741349
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C17H20N6O2/c1-11-14(12(2)21-17(25)20-11)16(24)23-8-6-22(7-9-23)15-13(10-18)4-3-5-19-15/h3-5,11H,6-9H2,1-2H3,(H2,20,21,25)
• InChIKey: CTFQWCSEKIZEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.579224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25274646
• LogD (pH = 7.4): -0.25188118
• Log P: -0.25186756
• 摩尔折射率: 94.0946 cm^3
• 极化性: 34.561707 Å^3
• 极化表面积: 101.36 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: 2
• Log P: 0.22
• LOG S: -3.44
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 2