3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 713540
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cnc(nc3)C(C)C)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H37N5O/c1-17(2)21-22-13-18(14-23-21)15-25-7-6-20(19(16-25)5-4-12-27)26-10-8-24(3)9-11-26/h13-14,17,19-20,27H,4-12,15-16H2,1-3H3/t19-,20+/m1/s1
• InChIKey: JJGBBWZZNFMEIA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6679018
• LogD (pH = 7.4): -0.5313158
• Log P: 1.4492629
• 摩尔折射率: 112.1391 cm^3
• 极化性: 43.511204 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -0.57
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7