N-[(3S,4R)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 388913
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)16-9-25(10-17(16)24-15(5)26)19-13(3)20(23-11-22-19)27-18-7-6-8-21-14(18)4/h6-8,11-12,16-17H,9-10H2,1-5H3,(H,24,26)/t16-,17+/m0/s1
• InChIKey: LSKWGLFCGWBMBM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-isopropyl-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.837641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1876268
• LogD (pH = 7.4): 2.4503932
• Log P: 2.4550767
• 摩尔折射率: 105.0207 cm^3
• 极化性: 39.70063 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.28
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5