2,4-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide

• ChemBase编号: 711970
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H23N3OS/c1-13-6-4-7-16(10-13)12-23-9-5-8-19-18(22)17-11-20-15(3)21-14(17)2/h4,6-7,10-11H,5,8-9,12H2,1-3H3,(H,19,22)
• InChIKey: TYWXGCVMIKJJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-{3-[(3-methylbenzyl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.611005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8441122
• LogD (pH = 7.4): 2.8443682
• Log P: 2.8443716
• 摩尔折射率: 97.4536 cm^3
• 极化性: 36.68905 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7