2-{4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 671433
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C15H21N3O4/c1-9(2)14-16-7-12(10(3)17-14)15(21)18-4-5-22-8-11(18)6-13(19)20/h7,9,11H,4-6,8H2,1-3H3,(H,19,20)
• InChIKey: IJCYEUKAGOJFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: [4-(2-isopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5372562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3038888
• LogD (pH = 7.4): -2.7371757
• Log P: 0.5169773
• 摩尔折射率: 79.5401 cm^3
• 极化性: 30.213543 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.07
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4