6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 657169
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2cncnc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C15H18N6O/c16-15(22)13-1-2-14(19-9-13)21-5-3-20(4-6-21)10-12-7-17-11-18-8-12/h1-2,7-9,11H,3-6,10H2,(H2,16,22)
• InChIKey: MWWZSGYHCFADHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 6-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1271042
• LogD (pH = 7.4): -0.0996194
• Log P: -0.04320259
• 摩尔折射率: 85.0486 cm^3
• 极化性: 31.223885 Å^3
• 极化表面积: 88.24 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: -0.94
• LOG S: -1.89
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4