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

• ChemBase编号: 766379
• 分子式: C20H33FN6
• 平均质量: 376.5146232
• 单一同位素质量: 376.27507331
• SMILES: n1c(nc(cc1N1CCC(NC[C@H]2NC[C@H](C2)F)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C20H33FN6/c1-2-16-12-19(25-20(24-16)27-7-3-4-8-27)26-9-5-17(6-10-26)23-14-18-11-15(21)13-22-18/h12,15,17-18,22-23H,2-11,13-14H2,1H3/t15-,18-/m0/s1
• InChIKey: YNFPCSRUHUQWSZ-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.677629
• LogD (pH = 7.4): -0.4709002
• Log P: 2.2650838
• 摩尔折射率: 108.3162 cm^3
• 极化性: 40.75637 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 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: -3.13
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6