N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 457985
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-22-11-16(19(25)23-12)18(24)21-9-8-15(17-3-2-10-26-17)13-4-6-14(20)7-5-13/h2-7,10-11,15H,8-9H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: ZATHAHRWSIYPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.579956
• LogD (pH = 7.4): 3.5798423
• Log P: 3.5799615
• 摩尔折射率: 94.9127 cm^3
• 极化性: 35.047966 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6