2-cyclopropyl-4-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 719216
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCCSc1ccccn1
• InChI: InChI=1S/C16H18N4OS/c1-11-13(10-19-15(20-11)12-5-6-12)16(21)18-8-9-22-14-4-2-3-7-17-14/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,18,21)
• InChIKey: GOFXPBVVINPJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-[2-(pyridin-2-ylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5492735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0644517
• LogD (pH = 7.4): 2.0681124
• Log P: 2.0681596
• 摩尔折射率: 88.5202 cm^3
• 极化性: 33.302902 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.73
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6