N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 694332
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12n(c(cc(n1)C(=O)NCCn1c(=O)nc(cc1C)C)C(C)C)ncn2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H21N7O2/c1-10(2)14-8-13(22-16-19-9-20-24(14)16)15(25)18-5-6-23-12(4)7-11(3)21-17(23)26/h7-10H,5-6H2,1-4H3,(H,18,25)
• InChIKey: VHXICHUPCPUVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.909886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6236676
• LogD (pH = 7.4): 0.6236682
• Log P: 0.6236683
• 摩尔折射率: 109.6554 cm^3
• 极化性: 35.57378 Å^3
• 极化表面积: 104.85 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: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.57
• 极化表面积: 107.07 Å^2
• 可自由旋转的化学键: 5