3-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-fluorophenyl)urea

• ChemBase编号: 482558
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: c1(ncc(CN2CC(CNC(=O)Nc3ccc(F)cc3)CC2)cn1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NCC1CCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H21FN6O/c18-14-1-3-15(4-2-14)23-17(25)22-7-12-5-6-24(10-12)11-13-8-20-16(19)21-9-13/h1-4,8-9,12H,5-7,10-11H2,(H2,19,20,21)(H2,22,23,25)
• InChIKey: OYMYUAPURDUVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-fluorophenyl)urea
• IUPAC传统名: 3-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-(4-fluorophenyl)urea
• 别名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-N'-(4-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 13.889733
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4150109
• LogD (pH = 7.4): 0.33905342
• Log P: 0.9790064
• 摩尔折射率: 96.2034 cm^3
• 极化性: 34.986115 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 0.98
• LOG S: -2.55
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5