4-{[2-(morpholin-4-yl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 339168
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: c1(c(ncnc1)NCCN1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1NCCN1CCOCC1
• InChI: InChI=1S/C11H16N4O3/c16-11(17)9-7-12-8-14-10(9)13-1-2-15-3-5-18-6-4-15/h7-8H,1-6H2,(H,16,17)(H,12,13,14)
• InChIKey: BYIWMUBVVXYCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(morpholin-4-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[2-(morpholin-4-yl)ethyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-[(2-morpholin-4-ylethyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3103797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8115027
• LogD (pH = 7.4): -2.6379738
• Log P: -1.8246356
• 摩尔折射率: 67.5794 cm^3
• 极化性: 24.631691 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 1.41
• LOG S: -0.85
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5