2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 719544
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(=O)c(C(=O)N3CC(OCc4ncccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H21N5O3/c1-13-9-17-21-10-16(19(26)24(17)22-13)18(25)23-8-4-6-15(11-23)27-12-14-5-2-3-7-20-14/h2-3,5,7,9-10,15,21H,4,6,8,11-12H2,1H3
• InChIKey: XLWKORTVBYZVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.8826065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46330968
• LogD (pH = 7.4): 0.47121164
• Log P: 0.47145092
• 摩尔折射率: 99.2965 cm^3
• 极化性: 37.440784 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.25
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4