1-[4-(ethylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 674530
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(nc(ccn1)NCC)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nccc(n1)NCC)C(=O)O
• InChI: InChI=1S/C15H24N4O3/c1-3-16-12-5-8-17-14(18-12)19-9-4-6-15(11-19,13(20)21)7-10-22-2/h5,8H,3-4,6-7,9-11H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: CTCAYWIOGNYCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(ethylamino)pyrimidin-2-yl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[4-(ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.917546
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0051905736
• LogD (pH = 7.4): -0.49093035
• Log P: 0.026988206
• 摩尔折射率: 86.3626 cm^3
• 极化性: 31.598536 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.34
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7