N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 668127
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-20-10-15(18(25)22-12)17(24)21-11-16(23-8-2-3-9-23)13-4-6-14(19)7-5-13/h4-7,10,16H,2-3,8-9,11H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: BAIGYFKHLNWGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95451534
• LogD (pH = 7.4): 2.560438
• Log P: 2.8743699
• 摩尔折射率: 93.6755 cm^3
• 极化性: 34.885994 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.949131

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5