6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 673165
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H19N5O3/c21-13-10-12(17-15(23)18-13)14(22)20-8-2-1-4-11(20)5-9-19-7-3-6-16-19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,17,18,21,23)
• InChIKey: SKUILHAAZCJIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38792685
• LogD (pH = 7.4): -0.40384263
• Log P: -0.3875811
• 摩尔折射率: 94.5602 cm^3
• 极化性: 31.251781 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.48
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4