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

• ChemBase编号: 512848
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(N2C[C@@H]([C@H](CC2)CO)O)cc(nc1N)OC(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C13H22N4O3/c1-8(2)20-12-5-11(15-13(14)16-12)17-4-3-9(7-18)10(19)6-17/h5,8-10,18-19H,3-4,6-7H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
• InChIKey: PGBBGPJREDLIMQ-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431657
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.70150065
• LogD (pH = 7.4): 0.45599297
• Log P: 0.55757964
• 摩尔折射率: 77.8599 cm^3
• 极化性: 28.638905 Å^3
• 极化表面积: 104.73 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: 3
• Log P: 0.35
• LOG S: -1.56
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4