2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 751317
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N6O3/c1-12-14(17(26)22-18(27)21-12)10-15(25)20-11-13-4-3-5-19-16(13)24-8-6-23(2)7-9-24/h3-5H,6-11H2,1-2H3,(H,20,25)(H2,21,22,26,27)
• InChIKey: IQFIPLNTHATGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.939294
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6556785
• LogD (pH = 7.4): -0.9705825
• Log P: -0.6601858
• 摩尔折射率: 102.3787 cm^3
• 极化性: 38.012115 Å^3
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5