(3R,4S)-1-(4-aminopyrimidin-2-yl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 778052
• 分子式: C11H18N4O
• 平均质量: 222.28682
• 单一同位素质量: 222.14806122
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Nc1ccnc(n1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C11H18N4O/c1-8-7-15(6-4-11(8,2)16)10-13-5-3-9(12)14-10/h3,5,8,16H,4,6-7H2,1-2H3,(H2,12,13,14)/t8-,11+/m1/s1
• InChIKey: BIOVCDLLBHFUDJ-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-aminopyrimidin-2-yl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(4-aminopyrimidin-2-yl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(4-amino-2-pyrimidinyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• LogD (pH = 5.5): -0.5828641
• LogD (pH = 7.4): 0.49305055
• Log P: 0.68005675
• 摩尔折射率: 64.8897 cm^3
• 极化性: 23.607878 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.716361
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 1.74
• LOG S: -2.31
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2