2,2-difluoro-N-{[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 537935
• 分子式: C15H23F2N5O
• 平均质量: 327.3728264
• 单一同位素质量: 327.18706682
• SMILES: c1(ncc(CN2CC(CNC(=O)C(F)F)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(C1)CNC(=O)C(F)F)C
• InChI: InChI=1S/C15H23F2N5O/c1-10(2)21-15-19-6-12(7-20-15)9-22-4-3-11(8-22)5-18-14(23)13(16)17/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,18,23)(H,19,20,21)
• InChIKey: ZUSKTDMBQCVHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-{[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2,2-difluoro-N-[(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: 2,2-difluoro-N-[(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.335028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9876105
• LogD (pH = 7.4): -0.24668097
• Log P: 0.19523604
• 摩尔折射率: 85.6548 cm^3
• 极化性: 31.453548 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.88
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6