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

• ChemBase编号: 582606
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(N2C[C@H]([C@H](CC2)CO)O)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C15H26N6O2/c1-19-4-6-20(7-5-19)13-8-14(18-15(16)17-13)21-3-2-11(10-22)12(23)9-21/h8,11-12,22-23H,2-7,9-10H2,1H3,(H2,16,17,18)/t11-,12-/m1/s1
• InChIKey: XZBZHPBEHAUJFL-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435891
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9770389
• LogD (pH = 7.4): -0.45662105
• Log P: -0.102968656
• 摩尔折射率: 92.708 cm^3
• 极化性: 33.554264 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: -0.85
• LOG S: 0.18
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3