(3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 494504
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O/c1-5-14-12-17(20-18(19-14)21(2)3)24-7-6-15(16(25)13-24)23-10-8-22(4)9-11-23/h12,15-16,25H,5-11,13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: PISLSMFKGAYGIS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207206
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8943918
• LogD (pH = 7.4): 0.1933972
• Log P: 1.5546038
• 摩尔折射率: 103.6557 cm^3
• 极化性: 38.73281 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.53
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4