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

• ChemBase编号: 539848
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cnc(nc3)NC(C)C)CC2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C21H38N6O/c1-17(2)24-21-22-13-18(14-23-21)15-26-7-6-20(19(16-26)5-4-12-28)27-10-8-25(3)9-11-27/h13-14,17,19-20,28H,4-12,15-16H2,1-3H3,(H,22,23,24)/t19-,20+/m1/s1
• InChIKey: UITASNFCCVJSOA-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)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.481416
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.341293
• LogD (pH = 7.4): -1.2873524
• Log P: 0.72178733
• 摩尔折射率: 117.6205 cm^3
• 极化性: 44.724545 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -0.9
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8