1-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 406392
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c23-15-6-11-20(17(25)19-15)12-7-16(24)22-10-2-1-4-14(22)5-13-21-9-3-8-18-21/h3,6,8-9,11,14H,1-2,4-5,7,10,12-13H2,(H,19,23,25)
• InChIKey: KEUBNXXBFHTYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-oxo-3-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07669529
• LogD (pH = 7.4): -0.07839853
• Log P: -0.0765355
• 摩尔折射率: 102.9356 cm^3
• 极化性: 34.910507 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 6