N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 744122
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cc(CC(C)C)[nH]c(=O)n1)C)CC
• InChI: InChI=1S/C18H27N5O2/c1-6-14(7-2)23-16(12(5)10-19-23)22-17(24)15-9-13(8-11(3)4)20-18(25)21-15/h9-11,14H,6-8H2,1-5H3,(H,22,24)(H,20,21,25)
• InChIKey: BXFVUKKMBVVPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.127271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3086824
• LogD (pH = 7.4): 3.3080268
• Log P: 3.3087478
• 摩尔折射率: 110.5335 cm^3
• 极化性: 36.78318 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7