methyl (2R,4S)-4-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 629884
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C15H24N4O3/c1-3-5-16-15-17-8-11(9-18-15)10-19-6-4-12(20)7-13(19)14(21)22-2/h8-9,12-13,20H,3-7,10H2,1-2H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: ZKUHAHOLIIOIOR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.072796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.062213507
• LogD (pH = 7.4): 0.17194432
• Log P: 0.17591996
• 摩尔折射率: 85.0007 cm^3
• 极化性: 32.14801 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -0.83
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7