2-methyl-6-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 331508
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(=O)c(C(=O)N3CCC(C(N4CCOCC4)C)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C19H27N5O3/c1-13-11-17-20-12-16(19(26)24(17)21-13)18(25)23-5-3-15(4-6-23)14(2)22-7-9-27-10-8-22/h11-12,14-15,20H,3-10H2,1-2H3
• InChIKey: TVFUBXAPNZDOGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4424446
• LogD (pH = 7.4): -0.66916656
• Log P: 0.15007077
• 摩尔折射率: 102.8707 cm^3
• 极化性: 38.751293 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.51
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 3