N-ethyl-4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 654446
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1c(nccc1NCC)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1nccc(n1)NCC
• InChI: InChI=1S/C14H24N6O/c1-3-15-12-5-8-17-13(19-12)18-11-6-9-20(10-7-11)14(21)16-4-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,16,21)(H2,15,17,18,19)
• InChIKey: PDABXIUCCYABCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• 别名: N-ethyl-4-{[4-(ethylamino)pyrimidin-2-yl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.692031
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1551518
• LogD (pH = 7.4): -0.07896476
• Log P: 0.12598217
• 摩尔折射率: 86.1623 cm^3
• 极化性: 30.868622 Å^3
• 极化表面积: 82.18 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: 3
• 质子供体: 3
• Log P: 1.75
• LOG S: -2.82
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5