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

• ChemBase编号: 739724
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H22N6O3/c24-14(4-9-22-10-5-15(25)21-17(22)26)20-11-13-3-1-8-23(12-13)16-18-6-2-7-19-16/h2,5-7,10,13H,1,3-4,8-9,11-12H2,(H,20,24)(H,21,25,26)
• InChIKey: ZYKHODYPQFNFFB-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-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32678553
• LogD (pH = 7.4): -0.3264155
• Log P: -0.32452595
• 摩尔折射率: 95.648 cm^3
• 极化性: 35.633114 Å^3
• 极化表面积: 107.53 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: -0.58
• LOG S: -2.63
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 6