4-(5-fluoropyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 637712
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: c1(N2CC(C(=O)NCc3ccncc3)NCC2)ncc(cn1)F
• Canonical SMILES: O=C(C1NCCN(C1)c1ncc(cn1)F)NCc1ccncc1
• InChI: InChI=1S/C15H17FN6O/c16-12-8-20-15(21-9-12)22-6-5-18-13(10-22)14(23)19-7-11-1-3-17-4-2-11/h1-4,8-9,13,18H,5-7,10H2,(H,19,23)
• InChIKey: WRHYUIJRHNYWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoropyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(5-fluoropyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(5-fluoro-2-pyrimidinyl)-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8904295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7992305
• LogD (pH = 7.4): -0.17819357
• Log P: 0.05681265
• 摩尔折射率: 83.0732 cm^3
• 极化性: 31.153572 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 0.27
• LOG S: -1.75
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4