4-(3-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 646541
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2cc(C(=O)NCc3ncccc3)ncc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1ccnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-2-14-13-23(10-9-20-14)16-6-8-21-17(11-16)18(24)22-12-15-5-3-4-7-19-15/h3-8,11,14,20H,2,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: GKQYBDDYAOPIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(3-ethylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(3-ethyl-1-piperazinyl)-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8274424
• LogD (pH = 7.4): -0.33814418
• Log P: 1.3152256
• 摩尔折射率: 93.5645 cm^3
• 极化性: 35.783943 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: -1.03
• LOG S: -0.7
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5