7-methyl-6-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 461375
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-17(12-21-18-11-19(25)22-24(14)18)20(26)23-9-10-27-16(13-23)8-7-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,22,25)
• InChIKey: OPPVLOYAWVZMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 7-methyl-6-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 7-methyl-6-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.627983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1381266
• LogD (pH = 7.4): 1.1168063
• Log P: 1.1388532
• 摩尔折射率: 112.1991 cm^3
• 极化性: 38.355957 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4