3-[(3R,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 849123
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(c(nc1N(C)C)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C21H38N6O/c1-16-17(2)22-21(24(3)4)23-20(16)27-9-8-19(18(15-27)7-6-14-28)26-12-10-25(5)11-13-26/h18-19,28H,6-15H2,1-5H3/t18-,19+/m1/s1
• InChIKey: WVQHOLIRASXJAZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-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): -2.795098
• LogD (pH = 7.4): 0.12117717
• Log P: 1.9895662
• 摩尔折射率: 118.52 cm^3
• 极化性: 44.17953 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: 1.55
• LOG S: -2.36
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6