(3S,4S)-4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}piperidin-3-ol

• ChemBase编号: 617948
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(cnc1C)CCC)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCCc1cnc(nc1NC[C@@H]1CCNC[C@H]1O)C
• InChI: InChI=1S/C14H24N4O/c1-3-4-12-8-16-10(2)18-14(12)17-7-11-5-6-15-9-13(11)19/h8,11,13,15,19H,3-7,9H2,1-2H3,(H,16,17,18)/t11-,13+/m0/s1
• InChIKey: NWHIYIQTGIKMIH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.546446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9157221
• LogD (pH = 7.4): -1.1889926
• Log P: 1.1263314
• 摩尔折射率: 78.3343 cm^3
• 极化性: 29.35312 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -1.25
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5