2-(dimethylamino)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 472850
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nc(c(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)cn1)C)N(C)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H25FN4O2/c1-14-17(12-22-19(24-14)25(2)3)18(26)23-13-20(7-9-27-10-8-20)15-5-4-6-16(21)11-15/h4-6,11-12H,7-10,13H2,1-3H3,(H,23,26)
• InChIKey: WINMFJHMIZOWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.091937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1175508
• LogD (pH = 7.4): 2.118533
• Log P: 2.1185455
• 摩尔折射率: 103.6665 cm^3
• 极化性: 38.259296 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5