2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 376439
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H20N6O2/c1-2-14-20-10-12(11-21-14)17(25)23-8-6-22(7-9-23)16-13(15(18)24)4-3-5-19-16/h3-5,10-11H,2,6-9H2,1H3,(H2,18,24)
• InChIKey: VRTHZQQUJNYABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-ethylpyrimidine-5-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-{4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3019076
• LogD (pH = 7.4): 0.4442536
• Log P: 0.4464257
• 摩尔折射率: 94.629 cm^3
• 极化性: 34.344643 Å^3
• 极化表面积: 105.31 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: -1.5
• LOG S: -1.71
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4