5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 723847
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H21N5O2S/c1-12-8-13(2)23-18(19-12)20-16(21-23)17(24)22(9-14-5-7-26-11-14)10-15-4-3-6-25-15/h5,7-8,11,15H,3-4,6,9-10H2,1-2H3
• InChIKey: ANTAPDDTMTXINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.474578
• LogD (pH = 7.4): 2.474578
• Log P: 2.474578
• 摩尔折射率: 111.8519 cm^3
• 极化性: 37.21227 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5