4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 521420
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12c(N3CC(OCCC3)CN3CCCCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1cc(N2CCCOC(C2)CN2CCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H27N5O/c1-15-12-18(23-17(20-15)6-7-19-23)22-10-5-11-24-16(14-22)13-21-8-3-2-4-9-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3
• InChIKey: SQTLAAGIUIVNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 5-methyl-7-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2422712
• LogD (pH = 7.4): 0.47541994
• Log P: 1.7519146
• 摩尔折射率: 105.8182 cm^3
• 极化性: 36.30381 Å^3
• 极化表面积: 45.9 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.24
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3