N-cyclopropyl-1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 708628
• 分子式: C19H29FN6O
• 平均质量: 376.4715632
• 单一同位素质量: 376.2386878
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H29FN6O/c1-21-17-16(20)11-22-19(24-17)25-9-6-15(7-10-25)26-8-2-3-13(12-26)18(27)23-14-4-5-14/h11,13-15H,2-10,12H2,1H3,(H,23,27)(H,21,22,24)
• InChIKey: XVJIFNSFPGHWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.476018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2795866
• LogD (pH = 7.4): -0.79247916
• Log P: 1.1846251
• 摩尔折射率: 105.4297 cm^3
• 极化性: 38.69702 Å^3
• 极化表面积: 73.39 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: 2
• Log P: 2.57
• LOG S: -4.14
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5