N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 635476
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C18H20N6O/c1-10-6-7-19-14(8-10)15(13-4-5-13)21-17(25)16-22-23-18-20-11(2)9-12(3)24(16)18/h6-9,13,15H,4-5H2,1-3H3,(H,21,25)
• InChIKey: CRUPGLHYPSYWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.221132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64800763
• LogD (pH = 7.4): 0.7228135
• Log P: 0.7238635
• 摩尔折射率: 96.8613 cm^3
• 极化性: 35.017403 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.54
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4