ethyl 4-[2-(methylamino)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 621990
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cnc(nc2)NC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C14H21N5O3/c1-3-22-14(21)19-6-4-11(5-7-19)18-12(20)10-8-16-13(15-2)17-9-10/h8-9,11H,3-7H2,1-2H3,(H,18,20)(H,15,16,17)
• InChIKey: NJXZRNIOQXHFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(methylamino)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(methylamino)pyrimidine-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(methylamino)pyrimidin-5-yl]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• 极化性: 30.35642 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.834804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49468094
• LogD (pH = 7.4): -0.49458584
• Log P: -0.49458447
• 摩尔折射率: 82.9317 cm^3

Provided by Chembridge

• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.32