1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 649806
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(CN(C(=O)c2cnc(nc2)NC)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-12(2)5-7-17(15(23)24)6-4-8-21(11-17)14(22)13-9-19-16(18-3)20-10-13/h5,9-10H,4,6-8,11H2,1-3H3,(H,23,24)(H,18,19,20)
• InChIKey: VMMIOBLTCGCXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7952342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21693292
• LogD (pH = 7.4): -1.7695215
• Log P: 1.49947
• 摩尔折射率: 93.6644 cm^3
• 极化性: 34.19902 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.32
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5