3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 708993
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H17FN4O3/c20-15-3-1-13(2-4-15)18(14-5-9-21-10-6-14)22-16(25)7-11-24-12-8-17(26)23-19(24)27/h1-6,8-10,12,18H,7,11H2,(H,22,25)(H,23,26,27)
• InChIKey: PFDWWNNOYKBPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8275492
• LogD (pH = 7.4): 0.9304283
• Log P: 0.9338574
• 摩尔折射率: 95.3238 cm^3
• 极化性: 36.134296 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.06
• LOG S: -1.84
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6