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

• ChemBase编号: 482079
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C17H19N7O3/c1-9-19-13(6-14(25)20-9)11-4-3-5-23(8-11)15(26)12-7-18-17-21-10(2)22-24(17)16(12)27/h6-7,11H,3-5,8H2,1-2H3,(H,18,21,22)(H,19,20,25)
• InChIKey: RBTHUYKMWZOJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966583
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.69846
• LogD (pH = 7.4): 1.697355
• Log P: 1.6984911
• 摩尔折射率: 98.3521 cm^3
• 极化性: 35.59897 Å^3
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.67
• 极化表面积: 129.37 Å^2
• 可自由旋转的化学键: 2