2-cyclopropyl-N-[3-(methylsulfanyl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 331518
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C12H17N3O2S/c1-18-6-2-5-13-11(16)9-7-14-10(8-3-4-8)15-12(9)17/h7-8H,2-6H2,1H3,(H,13,16)(H,14,15,17)
• InChIKey: ILGMZQIFEWEBQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.948185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28278556
• LogD (pH = 7.4): 0.27220392
• Log P: 0.28292513
• 摩尔折射率: 71.3794 cm^3
• 极化性: 27.370802 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.07
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6