4-[(2-methoxypyrimidin-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 661497
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C1(C(=O)NCc2ccncc2)NCCN(C1)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCNC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H22N6O2/c1-25-17-21-9-14(10-22-17)11-23-7-6-19-15(12-23)16(24)20-8-13-2-4-18-5-3-13/h2-5,9-10,15,19H,6-8,11-12H2,1H3,(H,20,24)
• InChIKey: IHBCEJREPHBDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxypyrimidin-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(2-methoxypyrimidin-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[(2-methoxy-5-pyrimidinyl)methyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.430776
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8092403
• LogD (pH = 7.4): -0.9820086
• Log P: -0.41020763
• 摩尔折射率: 93.4341 cm^3
• 极化性: 36.19075 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.29
• LOG S: -0.6
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6