3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 627293
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)ncc(c1N(C)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C20H36N6O/c1-16-14-21-20(22-19(16)23(2)3)26-8-7-18(17(15-26)6-5-13-27)25-11-9-24(4)10-12-25/h14,17-18,27H,5-13,15H2,1-4H3/t17-,18+/m1/s1
• InChIKey: NZZRGNGBPKXUET-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2114954
• LogD (pH = 7.4): 0.33835638
• Log P: 1.8581961
• 摩尔折射率: 113.9285 cm^3
• 极化性: 42.416187 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.35
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6