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

• ChemBase编号: 781820
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(Cn3cncc3)CCC1)C)ncn2
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C19H25N7O/c1-14-17(15(2)26-19(23-14)21-12-22-26)5-6-18(27)25-8-3-4-16(11-25)10-24-9-7-20-13-24/h7,9,12-13,16H,3-6,8,10-11H2,1-2H3
• InChIKey: YTHVWDJLGZDMNU-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-1-ylmethyl)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-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 6-{3-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-3-oxopropyl}-5,7-dimethyl[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): 0.15086578
• LogD (pH = 7.4): 0.61507845
• Log P: 0.68345654
• 摩尔折射率: 114.962 cm^3
• 极化性: 38.527462 Å^3
• 极化表面积: 81.21 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: 0
• Log P: 0.27
• LOG S: -3.42
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 5