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

• ChemBase编号: 858597
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N6O3/c1-22-9-11-23(12-10-22)17-14(3-2-6-19-17)13-20-15(25)4-7-24-8-5-16(26)21-18(24)27/h2-3,5-6,8H,4,7,9-13H2,1H3,(H,20,25)(H,21,26,27)
• InChIKey: MFJNEUHDWWDHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.438962
• LogD (pH = 7.4): -0.75447685
• Log P: -0.44346377
• 摩尔折射率: 101.6168 cm^3
• 极化性: 38.012115 Å^3
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.77
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 6