5-methyl-1-(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: 727300
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-13-11-20(17(25)19-16(13)24)12-15(23)22-9-3-2-5-14(22)6-10-21-8-4-7-18-21/h4,7-8,11,14H,2-3,5-6,9-10,12H2,1H3,(H,19,24,25)
• InChIKey: ZNBVCOKAMZSFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08185271
• LogD (pH = 7.4): 0.080926925
• Log P: 0.08200225
• 摩尔折射率: 102.5933 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.08
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5