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

• ChemBase编号: 823407
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-21-18-20-11-15(17(26)24(18)22-13)16(25)23-10-6-9-19(2,12-23)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: DKNZTVVQERJFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.970562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9678824
• LogD (pH = 7.4): 2.9667728
• Log P: 2.9678981
• 摩尔折射率: 99.642 cm^3
• 极化性: 36.74408 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.27
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2