4-({5-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 788577
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2cc(ncn2)CC)CCC1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H29N7O/c1-3-16-11-17(21-14-20-16)26-6-4-5-15(12-26)19-23-22-18(24(19)2)13-25-7-9-27-10-8-25/h11,14-15H,3-10,12-13H2,1-2H3
• InChIKey: BCUDPXXFAOVGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5374615
• LogD (pH = 7.4): 1.0621524
• Log P: 1.0736344
• 摩尔折射率: 107.7776 cm^3
• 极化性: 39.681458 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 0.88
• LOG S: -1.65
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5