(3R,4R)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 780704
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H27N5O3/c1-14-19(22-13-23-20(14)28-18-4-3-6-21-15(18)2)25-7-5-16(17(26)12-25)24-8-10-27-11-9-24/h3-4,6,13,16-17,26H,5,7-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IBWLPGRWNLBJHL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2070675
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.33643854
• LogD (pH = 7.4): 1.2547688
• Log P: 1.3921117
• 摩尔折射率: 107.1172 cm^3
• 极化性: 40.615974 Å^3
• 极化表面积: 83.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.47
• 极化表面积: 83.84 Å^2
• 可自由旋转的化学键: 4