N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 325584
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O2S/c19-15-5-2-1-4-13(15)11-25-9-3-8-20-17(23)14-10-21-16(12-6-7-12)22-18(14)24/h1-2,4-5,10,12H,3,6-9,11H2,(H,20,23)(H,21,22,24)
• InChIKey: YIJOHJSNLLGOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{3-[(2-chlorobenzyl)thio]propyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5075262
• LogD (pH = 7.4): 2.4969437
• Log P: 2.507665
• 摩尔折射率: 100.846 cm^3
• 极化性: 38.82429 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 8