N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 591045
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5O2/c1-10-15(11(2)22-18(26)21-10)17(25)24(3)9-13-8-20-23-16(13)12-4-6-14(19)7-5-12/h4-8,10H,9H2,1-3H3,(H,20,23)(H2,21,22,26)
• InChIKey: YJHRGAGBTZWTTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698816
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.98132396
• LogD (pH = 7.4): 0.98144263
• Log P: 0.9814461
• 摩尔折射率: 96.9484 cm^3
• 极化性: 36.907913 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.48
• LOG S: -3.07
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4