2-({1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 631336
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(nc(cc1N1CCC(Oc3ncccn3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)Oc1ncccn1)C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)16-12-18(25-17(22-16)11-14(3)23-25)24-9-5-15(6-10-24)26-19-20-7-4-8-21-19/h4,7-8,11-13,15H,5-6,9-10H2,1-3H3
• InChIKey: VINAJFCYDCYGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-[(1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyrimidine
• 别名: 5-isopropyl-2-methyl-7-[4-(2-pyrimidinyloxy)-1-piperidinyl]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): 2.7636793
• LogD (pH = 7.4): 2.7640522
• Log P: 2.764057
• 摩尔折射率: 110.4344 cm^3
• 极化性: 37.70535 Å^3
• 极化表面积: 68.44 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: 0
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4