2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 708081
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cnc(nc1O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN4O3/c1-22-8-7-13(10-22)23(2)18(25)15-9-20-16(21-17(15)24)11-26-14-5-3-12(19)4-6-14/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,20,21,24)
• InChIKey: FFENWOGXJOXNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-methyl-N-(1-methylpyrrolidin-3-yl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.61
• LOG S: -2.35
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 95.2771 cm^3
• 极化性: 35.674377 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.58706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05545932
• LogD (pH = 7.4): 1.8017365
• Log P: 2.3967116