N-methyl-2,4-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 408026
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)[nH]c1=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H15N5O3/c1-20(15(23)13-8-17-16(24)19-14(13)22)9-11-7-18-21(10-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H2,17,19,22,24)
• InChIKey: AHXDRBQCLDRPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,4-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2,4-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-methyl-2,4-dioxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.973775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18247768
• LogD (pH = 7.4): 0.1713488
• Log P: 0.18265323
• 摩尔折射率: 86.6335 cm^3
• 极化性: 32.980396 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: -0.07
• LOG S: -2.82
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4