6-methyl-5-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 659174
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-12-14(16(24)20-17(25)19-12)11-15(23)22-9-3-2-5-13(22)6-10-21-8-4-7-18-21/h4,7-8,13H,2-3,5-6,9-11H2,1H3,(H2,19,20,24,25)
• InChIKey: WVPBKIVDNASTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29340968
• LogD (pH = 7.4): -0.29450202
• Log P: -0.2932575
• 摩尔折射率: 103.6975 cm^3
• 极化性: 34.910507 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.72
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5