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

• ChemBase编号: 452564
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(Nc3ccccc3)CCC1)C)ncn2
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C21H26N6O/c1-15-19(16(2)27-21(24-15)22-14-23-27)10-11-20(28)26-12-6-9-18(13-26)25-17-7-4-3-5-8-17/h3-5,7-8,14,18,25H,6,9-13H2,1-2H3
• InChIKey: TYDIDYBICLVXMA-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-(phenylamino)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-(phenylamino)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9574366
• LogD (pH = 7.4): 2.0056236
• Log P: 2.006274
• 摩尔折射率: 122.3643 cm^3
• 极化性: 40.99225 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.55
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5