4-(4-{[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 530259
• 分子式: C22H30FN5
• 平均质量: 383.5055032
• 单一同位素质量: 383.24852421
• SMILES: n1c(N2CCC(N[C@@H]3[C@H](Cc4ccc(F)cc4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1NC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C22H30FN5/c1-15-13-21(27-22(24)25-15)28-11-9-19(10-12-28)26-20-4-2-3-17(20)14-16-5-7-18(23)8-6-16/h5-8,13,17,19-20,26H,2-4,9-12,14H2,1H3,(H2,24,25,27)/t17-,20-/m0/s1
• InChIKey: NQBNAQQBETXERY-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2602733
• LogD (pH = 7.4): 0.20272957
• Log P: 3.8179746
• 摩尔折射率: 112.6559 cm^3
• 极化性: 42.07135 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.36
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5