N-(2,3-dihydro-1H-inden-2-yl)-N,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 597565
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnc2n1c(C)cc(n2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-11-8-12(2)23-16(20-21-18(23)19-11)17(24)22(3)15-9-13-6-4-5-7-14(13)10-15/h4-8,15H,9-10H2,1-3H3
• InChIKey: LPUFIUAVYFDRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N,5,7-trimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N,5,7-trimethyl[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): 0.96610135
• LogD (pH = 7.4): 0.96610194
• Log P: 0.96610194
• 摩尔折射率: 95.4434 cm^3
• 极化性: 34.137436 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.43
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2