ethyl 4-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 537386
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(c2ccncc2)ccn1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N5O2/c1-2-24-17(23)22-11-6-14(7-12-22)20-16-19-10-5-15(21-16)13-3-8-18-9-4-13/h3-5,8-10,14H,2,6-7,11-12H2,1H3,(H,19,20,21)
• InChIKey: QQYCHKVEZRUHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.081396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2240114
• LogD (pH = 7.4): 1.2462128
• Log P: 1.2465024
• 摩尔折射率: 91.5639 cm^3
• 极化性: 35.633595 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 1.22
• LOG S: -3.56
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5