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

• ChemBase编号: 405909
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-12-11-21(16-19-13(2)10-15(18-3)20-16)7-6-17(12,22)14-4-8-23-9-5-14/h10,12,14,22H,4-9,11H2,1-3H3,(H,18,19,20)/t12-,17+/m1/s1
• InChIKey: VUCISDGHIITGMX-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60305864
• LogD (pH = 7.4): 0.6510008
• Log P: 1.1781099
• 摩尔折射率: 93.5195 cm^3
• 极化性: 34.542812 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.01
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3