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

• ChemBase编号: 638461
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(N2CC([C@](CC2)(O)C)(C)C)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H24N4O/c1-10-8-11(17-12(15-5)16-10)18-7-6-14(4,19)13(2,3)9-18/h8,19H,6-7,9H2,1-5H3,(H,15,16,17)/t14-/m0/s1
• InChIKey: XTNXNDXBZWNZQT-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.502644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19915627
• LogD (pH = 7.4): 1.0202353
• Log P: 1.6054826
• 摩尔折射率: 79.3175 cm^3
• 极化性: 29.043995 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: 1.48
• LOG S: -2.39
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2