2-cyclopropyl-N-[3-(4-methylpiperazin-1-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 408904
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H27N5O2/c1-12(22-9-7-21(2)8-10-22)5-6-18-16(23)14-11-19-15(13-3-4-13)20-17(14)24/h11-13H,3-10H2,1-2H3,(H,18,23)(H,19,20,24)
• InChIKey: JLDXISVTAWULFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[3-(4-methylpiperazin-1-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[3-(4-methylpiperazin-1-yl)butyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[3-(4-methylpiperazin-1-yl)butyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.364848
• LogD (pH = 7.4): -1.6510408
• Log P: -0.808504
• 摩尔折射率: 92.8955 cm^3
• 极化性: 35.822723 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.123647

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.79
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6