(3R,4S)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 479218
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H22N4O/c1-9-8-17(6-5-13(9,3)18)12-15-10(2)7-11(14-4)16-12/h7,9,18H,5-6,8H2,1-4H3,(H,14,15,16)/t9-,13+/m1/s1
• InChIKey: GHLZHZCVBREPQZ-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6680397
• LogD (pH = 7.4): 0.5860171
• Log P: 1.1131309
• 摩尔折射率: 74.9746 cm^3
• 极化性: 27.205402 Å^3
• 极化表面积: 61.28 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: 2.99
• LOG S: -3.58
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2