2-methyl-2-[4-(morpholin-4-yl)-2-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-5-yl]propanoic acid

• ChemBase编号: 735153
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(C1)c1cnccc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CC(C1)c1cccnc1)(C)C
• InChI: InChI=1S/C20H25N5O3/c1-20(2,18(26)27)16-11-22-19(23-17(16)24-6-8-28-9-7-24)25-12-15(13-25)14-4-3-5-21-10-14/h3-5,10-11,15H,6-9,12-13H2,1-2H3,(H,26,27)
• InChIKey: CUXXYVFJKKHYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[4-morpholin-4-yl-2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.698616
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.49113926
• LogD (pH = 7.4): -0.06777772
• Log P: 0.56158423
• 摩尔折射率: 106.5475 cm^3
• 极化性: 39.471325 Å^3
• 极化表面积: 91.68 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.18
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5