4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 779356
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCOC(C1)Cn1cccn1)C(C)C
• InChI: InChI=1S/C19H26N6O/c1-14(2)17-11-19(25-18(21-17)10-15(3)22-25)23-7-5-9-26-16(12-23)13-24-8-4-6-20-24/h4,6,8,10-11,14,16H,5,7,9,12-13H2,1-3H3
• InChIKey: VXNOUGBKQRGGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 5-isopropyl-2-methyl-7-[2-(1H-pyrazol-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): 2.4868824
• LogD (pH = 7.4): 2.487371
• Log P: 2.4873772
• 摩尔折射率: 122.4424 cm^3
• 极化性: 38.071686 Å^3
• 极化表面积: 60.48 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 4