N,5,7-trimethyl-N-(oxan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 637307
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C15H21N5O2/c1-10-8-11(2)20-15(16-10)17-13(18-20)14(21)19(3)9-12-6-4-5-7-22-12/h8,12H,4-7,9H2,1-3H3
• InChIKey: BRSIFBUNUMWIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-(oxan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-(oxan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)[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): 1.4314755
• LogD (pH = 7.4): 1.4314755
• Log P: 1.4314755
• 摩尔折射率: 94.7345 cm^3
• 极化性: 30.799038 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.8
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3