3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 524955
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1ncc(nc1)C)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCc1ncc(nc1)C
• InChI: InChI=1S/C16H19N7O/c1-10-6-18-13(7-17-10)8-19-15(24)5-4-14-11(2)22-16-20-9-21-23(16)12(14)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,24)
• InChIKey: KSYAUPAWMUIILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.686122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45551166
• LogD (pH = 7.4): -0.45549542
• Log P: -0.45549518
• 摩尔折射率: 100.3417 cm^3
• 极化性: 33.21831 Å^3
• 极化表面积: 97.96 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: -1.15
• LOG S: -1.9
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5