2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 780341
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(N2CCN(Cc3cnc(nc3)CCC)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H24N6O/c1-2-3-16-21-11-14(12-22-16)13-23-6-8-24(9-7-23)17-10-15(18(19)25)4-5-20-17/h4-5,10-12H,2-3,6-9,13H2,1H3,(H2,19,25)
• InChIKey: SAPPEHIMKSEIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47109985
• LogD (pH = 7.4): 1.4939284
• Log P: 1.5497994
• 摩尔折射率: 98.9009 cm^3
• 极化性: 36.662228 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.21
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6