N-[2-(furan-2-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 788365
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(c(C(=O)NCCc2occc2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCc1ccco1
• InChI: InChI=1S/C17H23N5O2/c1-13-15(16(23)18-6-5-14-4-3-11-24-14)12-19-17(20-13)22-9-7-21(2)8-10-22/h3-4,11-12H,5-10H2,1-2H3,(H,18,23)
• InChIKey: JLYCBMDGNVHMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9370411
• LogD (pH = 7.4): 0.53373677
• Log P: 0.7340509
• 摩尔折射率: 93.5825 cm^3
• 极化性: 34.448685 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5