N-ethyl-5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 572027
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: n1(cnnc1)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H19N7O/c1-2-15-14-16-7-11(8-17-14)13(22)20-5-3-12(4-6-20)21-9-18-19-10-21/h7-10,12H,2-6H2,1H3,(H,15,16,17)
• InChIKey: MUKKUYLLKDIRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.32206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1896122
• LogD (pH = 7.4): -1.1892675
• Log P: -1.1892631
• 摩尔折射率: 86.0712 cm^3
• 极化性: 30.265568 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.32
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4