2-methyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 313476
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H20N6O3/c1-12-21-18-20-9-15(17(26)24(18)22-12)16(25)23-7-3-5-14(10-23)27-11-13-4-2-6-19-8-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,20,21,22)
• InChIKey: RASXFSQUTPVTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.969875
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.94854593
• LogD (pH = 7.4): 1.0072174
• Log P: 1.0091759
• 摩尔折射率: 99.2457 cm^3
• 极化性: 36.59499 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.37
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4