3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 559605
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(c3ncc[nH]3)CCC1)C)ncn2
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C18H23N7O/c1-12-15(13(2)25-18(23-12)21-11-22-25)5-6-16(26)24-9-3-4-14(10-24)17-19-7-8-20-17/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: KAUXHROYUHZQGW-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}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.059607703
• LogD (pH = 7.4): 0.65368825
• Log P: 0.6964149
• 摩尔折射率: 109.908 cm^3
• 极化性: 36.691555 Å^3
• 极化表面积: 92.07 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: -0.08
• LOG S: -3.02
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4