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

• ChemBase编号: 654769
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C17H18N4O4/c1-11-14(9-19-16(20-11)12-3-2-4-18-8-12)17(24)21-5-6-25-10-13(21)7-15(22)23/h2-4,8-9,13H,5-7,10H2,1H3,(H,22,23)
• InChIKey: KLHDMUIKQMROPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1650767
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5085162
• LogD (pH = 7.4): -3.139157
• Log P: -0.4424289
• 摩尔折射率: 98.9685 cm^3
• 极化性: 34.110294 Å^3
• 极化表面积: 105.51 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: -0.93
• LOG S: -2.21
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 4