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

• ChemBase编号: 840330
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C(c3ncccc3)CCCC1)C)ncn2
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C20H24N6O/c1-14-16(15(2)26-20(24-14)22-13-23-26)9-10-19(27)25-12-6-4-8-18(25)17-7-3-5-11-21-17/h3,5,7,11,13,18H,4,6,8-10,12H2,1-2H3
• InChIKey: KTMCORMXTICFCE-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-(pyridin-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-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 5,7-dimethyl-6-{3-oxo-3-[2-(2-pyridinyl)-1-piperidinyl]propyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9025306
• LogD (pH = 7.4): 1.9166226
• Log P: 1.9168055
• 摩尔折射率: 114.6911 cm^3
• 极化性: 38.953613 Å^3
• 极化表面积: 76.28 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: 1.05
• LOG S: -1.45
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4