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

• ChemBase编号: 621048
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C13H22N4O2/c1-9(2)16-12-5-13(15-8-14-12)17-4-3-10(7-18)11(19)6-17/h5,8-11,18-19H,3-4,6-7H2,1-2H3,(H,14,15,16)/t10-,11-/m1/s1
• InChIKey: ZGXSRWWULZBMEN-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437017
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0627913
• LogD (pH = 7.4): 0.19010995
• Log P: 0.33816895
• 摩尔折射率: 76.9441 cm^3
• 极化性: 27.920668 Å^3
• 极化表面积: 81.51 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: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.92
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4