N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 737414
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N6O3/c1-21-5-7-22(8-6-21)14-11(3-2-4-17-14)10-18-15(24)12-9-13(23)20-16(25)19-12/h2-4,9H,5-8,10H2,1H3,(H,18,24)(H2,19,20,23,25)
• InChIKey: YNIPJSJFCLMWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.835012
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.750097
• LogD (pH = 7.4): -1.0796684
• Log P: -0.91556543
• 摩尔折射率: 93.2414 cm^3
• 极化性: 34.34924 Å^3
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.94
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 4