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

• ChemBase编号: 492280
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: n1c(N2C[C@@H]([C@@](CC2)(O)C)CC)ccnc1N
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1ccnc(n1)N
• InChI: InChI=1S/C12H20N4O/c1-3-9-8-16(7-5-12(9,2)17)10-4-6-14-11(13)15-10/h4,6,9,17H,3,5,7-8H2,1-2H3,(H2,13,14,15)/t9-,12+/m0/s1
• InChIKey: XPBMZOWHWJHUTP-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-aminopyrimidin-4-yl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2-aminopyrimidin-4-yl)-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-(2-aminopyrimidin-4-yl)-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.70498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19110714
• LogD (pH = 7.4): 0.8774571
• Log P: 1.1246254
• 摩尔折射率: 69.4907 cm^3
• 极化性: 25.4445 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.1
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2