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

• ChemBase编号: 834596
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C(c3occc3)CCC1)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C18H21N5O2/c1-12-14(13(2)23-18(21-12)19-11-20-23)7-8-17(24)22-9-3-5-15(22)16-6-4-10-25-16/h4,6,10-11,15H,3,5,7-9H2,1-2H3
• InChIKey: KAGOUYNFIYDSOF-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-[2-(furan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[2-(furan-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 6-{3-[2-(2-furyl)pyrrolidin-1-yl]-3-oxopropyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5164934
• LogD (pH = 7.4): 1.5164949
• Log P: 1.5164949
• 摩尔折射率: 105.085 cm^3
• 极化性: 34.902603 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 1.14
• LOG S: -2.65
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4