N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 728936
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc(c(C(=O)NCc2cc(on2)c2occc2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H22N6O3/c1-13-15(12-21-19(22-13)25-7-5-24(2)6-8-25)18(26)20-11-14-10-17(28-23-14)16-4-3-9-27-16/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,26)
• InChIKey: XQOJRLYUNADXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.794874
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98335457
• LogD (pH = 7.4): 0.48717475
• Log P: 0.68733495
• 摩尔折射率: 104.6506 cm^3
• 极化性: 39.56237 Å^3
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 5