2-[2-(azetidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 675556
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCC1)(C)C
• InChI: InChI=1S/C15H22N4O3/c1-15(2,13(20)21)11-10-16-14(19-4-3-5-19)17-12(11)18-6-8-22-9-7-18/h10H,3-9H2,1-2H3,(H,20,21)
• InChIKey: RRVUYYIZRNEWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azetidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(azetidin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-(2-azetidin-1-yl-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.8019292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2554369
• LogD (pH = 7.4): -0.50073457
• Log P: 0.2842851
• 摩尔折射率: 84.193 cm^3
• 极化性: 30.8798 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.78
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4