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

• ChemBase编号: 755403
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)5-4-6-14-11-21(7-8-25-14)18(24)15-10-19-16-9-17(23)20-22(16)13(15)3/h9-10,12,14H,4-8,11H2,1-3H3,(H,20,23)
• InChIKey: RFLDQUCUEQZHKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.598301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.180414
• LogD (pH = 7.4): 1.1576515
• Log P: 1.1812056
• 摩尔折射率: 105.8547 cm^3
• 极化性: 36.21758 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5