N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 496143
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(ncc(C(=O)NCCCN2CCN(CC2)C)cn1)c1cnccc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H24N6O/c1-23-8-10-24(11-9-23)7-3-6-20-18(25)16-13-21-17(22-14-16)15-4-2-5-19-12-15/h2,4-5,12-14H,3,6-11H2,1H3,(H,20,25)
• InChIKey: GXWQNPIRFIKBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4-methyl-1-piperazinyl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.099263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8086667
• LogD (pH = 7.4): -1.016279
• Log P: 0.07881943
• 摩尔折射率: 108.8862 cm^3
• 极化性: 37.814503 Å^3
• 极化表面积: 74.25 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.63
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6