N,5,7-trimethyl-N-[3-(phenylsulfanyl)propyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 437611
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(CCCSc1ccccc1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N(CCCSc1ccccc1)C
• InChI: InChI=1S/C18H21N5OS/c1-13-12-14(2)23-16(20-21-18(23)19-13)17(24)22(3)10-7-11-25-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3
• InChIKey: SKNORUOPCFDJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[3-(phenylsulfanyl)propyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[3-(phenylsulfanyl)propyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-[3-(phenylthio)propyl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2394313
• LogD (pH = 7.4): 1.2394319
• Log P: 1.2394319
• 摩尔折射率: 104.8585 cm^3
• 极化性: 37.912754 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6