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

• ChemBase编号: 418849
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(nc(N2C[C@H]([C@H](CC2)CO)O)cc(n1)N)N1CCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C14H23N5O2/c15-12-7-13(17-14(16-12)18-4-1-2-5-18)19-6-3-10(9-20)11(21)8-19/h7,10-11,20-21H,1-6,8-9H2,(H2,15,16,17)/t10-,11-/m1/s1
• InChIKey: ARHMLHYCUGEOSQ-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4370165
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.7593774
• LogD (pH = 7.4): 0.36528394
• Log P: 0.45570922
• 摩尔折射率: 84.1989 cm^3
• 极化性: 30.192293 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.74
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3