2-(morpholin-4-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane

• ChemBase编号: 587425
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(OCCC1)CN1CCOCC1)C
• Canonical SMILES: Cc1cc(N2CCCOC(C2)CN2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H29N5O2/c1-14-11-18(24-19(20-14)15(2)16(3)21-24)23-5-4-8-26-17(13-23)12-22-6-9-25-10-7-22/h11,17H,4-10,12-13H2,1-3H3
• InChIKey: PUQNWGRABQIZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• 别名: 2,3,5-trimethyl-7-[2-(4-morpholinylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30089405
• LogD (pH = 7.4): 1.2779814
• Log P: 1.3278396
• 摩尔折射率: 112.3834 cm^3
• 极化性: 38.6879 Å^3
• 极化表面积: 55.13 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: 0
• Log P: 1.19
• LOG S: -1.83
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3