2-cyclopropyl-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide

• ChemBase编号: 713831
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(ncc(C(=O)NCCCSCc2c(C)cccc2)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCCCSCc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-5-2-3-6-16(14)13-24-10-4-9-20-19(23)17-11-21-18(22-12-17)15-7-8-15/h2-3,5-6,11-12,15H,4,7-10,13H2,1H3,(H,20,23)
• InChIKey: KCSXDPSRHGPOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{3-[(2-methylbenzyl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.170965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.358834
• LogD (pH = 7.4): 3.3588402
• Log P: 3.358841
• 摩尔折射率: 100.2613 cm^3
• 极化性: 37.87876 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 8