ethyl 1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 669615
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C15H22N4O3/c1-3-16-15-17-8-12(9-18-15)13(20)19-7-5-6-11(10-19)14(21)22-4-2/h8-9,11H,3-7,10H2,1-2H3,(H,16,17,18)
• InChIKey: YHUNCBGNRUKNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}piperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.321549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5877328
• LogD (pH = 7.4): 0.587819
• Log P: 0.5878201
• 摩尔折射率: 84.2281 cm^3
• 极化性: 31.027582 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.69
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6