N-[2-(4-fluorophenoxy)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 322812
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCOc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN4O3/c1-12-16(17(24-19(26)23-12)13-3-2-8-21-11-13)18(25)22-9-10-27-15-6-4-14(20)5-7-15/h2-8,11,17H,9-10H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: HQIWQMRPVVJHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.506031
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4261835
• LogD (pH = 7.4): 0.48919493
• Log P: 0.49007958
• 摩尔折射率: 97.2468 cm^3
• 极化性: 36.733482 Å^3
• 极化表面积: 92.35 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: 1.6
• LOG S: -1.97
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6