1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 633487
• 分子式: C17H28FN5
• 平均质量: 321.4361232
• 单一同位素质量: 321.23287414
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C17H28FN5/c1-3-14-9-17(22-12(2)21-14)23-6-4-15(5-7-23)20-11-16-8-13(18)10-19-16/h9,13,15-16,19-20H,3-8,10-11H2,1-2H3/t13-,16-/m0/s1
• InChIKey: RDFIUZIRJKGLSN-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0579004
• LogD (pH = 7.4): -0.8615756
• Log P: 1.6580521
• 摩尔折射率: 91.025 cm^3
• 极化性: 34.74282 Å^3
• 极化表面积: 53.08 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: 1.01
• LOG S: -1.4
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5