1-(2-ethylpyrimidine-5-carbonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 415306
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(C(=O)NCc2cnccc2)CNCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCNCC1C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H22N6O2/c1-2-16-21-10-14(11-22-16)18(26)24-7-6-20-12-15(24)17(25)23-9-13-4-3-5-19-8-13/h3-5,8,10-11,15,20H,2,6-7,9,12H2,1H3,(H,23,25)
• InChIKey: AHQAKRLSKSKPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)carbonyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.379229
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.140707
• LogD (pH = 7.4): -0.66083956
• Log P: -0.49343583
• 摩尔折射率: 96.6053 cm^3
• 极化性: 36.757576 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: -2.04
• LOG S: -0.05
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5