2-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-methylpyrimidine

• ChemBase编号: 655024
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n12c(nnc1C1CCOCC1)CN(c1ncc(cn1)C)CC2Cc1nc[nH]c1
• Canonical SMILES: Cc1cnc(nc1)N1Cc2nnc(n2C(C1)Cc1nc[nH]c1)C1CCOCC1
• InChI: InChI=1S/C19H24N8O/c1-13-7-21-19(22-8-13)26-10-16(6-15-9-20-12-23-15)27-17(11-26)24-25-18(27)14-2-4-28-5-3-14/h7-9,12,14,16H,2-6,10-11H2,1H3,(H,20,23)
• InChIKey: YTVPWZWLLOXPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-methylpyrimidine
• IUPAC传统名: 2-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-methylpyrimidine
• 别名: 5-(1H-imidazol-4-ylmethyl)-7-(5-methylpyrimidin-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.336596
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19256242
• LogD (pH = 7.4): 0.58067733
• Log P: 0.64918107
• 摩尔折射率: 106.7826 cm^3
• 极化性: 38.997253 Å^3
• 极化表面积: 97.64 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.53
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4