N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 337790
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c23-15(18-7-5-14-10-19-17(25)21-16(14)24)13-4-1-3-12(9-13)11-22-8-2-6-20-22/h1-4,6,8-10H,5,7,11H2,(H,18,23)(H2,19,21,24,25)
• InChIKey: BCHOCCKQDVRUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.012739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26648533
• LogD (pH = 7.4): 0.2655744
• Log P: 0.26662195
• 摩尔折射率: 102.1439 cm^3
• 极化性: 33.875877 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6