4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 394098
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(c(C(=O)O)cncn1)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1ncncc1C(=O)O
• InChI: InChI=1S/C13H19N5O3/c1-2-15-13(21)18-5-3-9(4-6-18)17-11-10(12(19)20)7-14-8-16-11/h7-9H,2-6H2,1H3,(H,15,21)(H,19,20)(H,14,16,17)
• InChIKey: CECNYHZGEDARMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[1-(ethylcarbamoyl)piperidin-4-yl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-({1-[(ethylamino)carbonyl]piperidin-4-yl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5170815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4664788
• LogD (pH = 7.4): -2.9557319
• Log P: -1.195518
• 摩尔折射率: 78.5301 cm^3
• 极化性: 28.468262 Å^3
• 极化表面积: 107.45 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: 3
• Log P: 2.34
• LOG S: -2.19
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4