(3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 345399
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncc(CN2C[C@@H]([C@H](CC2)CO)O)cn1)NCc1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-13-16-6-7-22(12-17(16)24)11-15-9-20-18(21-10-15)19-8-14-4-2-1-3-5-14/h1-5,9-10,16-17,23-24H,6-8,11-13H2,(H,19,20,21)/t16-,17+/m1/s1
• InChIKey: GTNCWODNYSEWDZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(benzylamino)-5-pyrimidinyl]methyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22826
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2717087
• LogD (pH = 7.4): 0.3170105
• Log P: 0.61248296
• 摩尔折射率: 95.8224 cm^3
• 极化性: 36.035522 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.32
• LOG S: -0.86
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6