N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 601404
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c(c(C(=O)NCC(c2ccc(cc2)F)N(C)C)cnc1c1ccccc1)O
• Canonical SMILES: CN(C(c1ccc(cc1)F)CNC(=O)c1cnc(nc1O)c1ccccc1)C
• InChI: InChI=1S/C21H21FN4O2/c1-26(2)18(14-8-10-16(22)11-9-14)13-24-20(27)17-12-23-19(25-21(17)28)15-6-4-3-5-7-15/h3-12,18H,13H2,1-2H3,(H,24,27)(H,23,25,28)
• InChIKey: OLPLBXWOBHMPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.805574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9427769
• LogD (pH = 7.4): 3.7025568
• Log P: 4.342636
• 摩尔折射率: 116.9212 cm^3
• 极化性: 40.396873 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6