[(2S,4R)-1-methyl-4-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)pyrrolidin-2-yl]methanol

• ChemBase编号: 623972
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: n1c(nc(cc1N1CCC(N[C@@H]2C[C@H](N(C2)C)CO)CC1)C)N1CCCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC1CCN(CC1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C21H36N6O/c1-16-12-20(24-21(22-16)27-8-4-3-5-9-27)26-10-6-17(7-11-26)23-18-13-19(15-28)25(2)14-18/h12,17-19,23,28H,3-11,13-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: PIJKNFLBAFIXHL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-methyl-4-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-methyl-4-({1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-1-methyl-4-{[1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.110346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.105332
• LogD (pH = 7.4): -1.2896637
• Log P: 1.5010726
• 摩尔折射率: 115.2771 cm^3
• 极化性: 43.52826 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.4
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 5