N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 648739
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N5O2/c1-7-11(8(2)19-18-7)5-6-15-13(20)12-9(3)16-14(21)17-10(12)4/h9H,5-6H2,1-4H3,(H,15,20)(H,18,19)(H2,16,17,21)
• InChIKey: LZEDTNDREVNWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.724161
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.80180866
• LogD (pH = 7.4): -0.7984596
• Log P: -0.7984149
• 摩尔折射率: 81.5673 cm^3
• 极化性: 29.859518 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 0.76
• LOG S: -1.97
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4