(2S)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-(1H-indol-3-yl)propan-1-ol

• ChemBase编号: 755019
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CCC(N[C@@H](Cc3c[nH]c4c3cccc4)CO)CC2)cc(nc1N)C
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H28N6O/c1-14-10-20(26-21(22)24-14)27-8-6-16(7-9-27)25-17(13-28)11-15-12-23-19-5-3-2-4-18(15)19/h2-5,10,12,16-17,23,25,28H,6-9,11,13H2,1H3,(H2,22,24,26)/t17-/m0/s1
• InChIKey: UZCNPNMAIGGDEY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-(1H-indol-3-yl)propan-1-ol
• IUPAC传统名: (2S)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-(1H-indol-3-yl)propan-1-ol
• 别名: (2S)-2-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}-3-(1H-indol-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.099163
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1923745
• LogD (pH = 7.4): -1.2260906
• Log P: 1.8587867
• 摩尔折射率: 113.2753 cm^3
• 极化性: 43.452045 Å^3
• 极化表面积: 103.09 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: 4
• Log P: 1.8
• LOG S: -2.5
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6