1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 641337
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)c1nc(N)nc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C15H26N6O2/c1-19-5-7-20(8-6-19)12-9-13(18-14(16)17-12)21-4-2-3-15(23,10-21)11-22/h9,22-23H,2-8,10-11H2,1H3,(H2,16,17,18)
• InChIKey: WXBXEXVQJIBJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.561599
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.7103546
• LogD (pH = 7.4): -0.19233964
• Log P: 0.16084711
• 摩尔折射率: 92.5884 cm^3
• 极化性: 33.554256 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.67
• LOG S: 0.03
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3