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

• ChemBase编号: 565709
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(nc(cc1N1CCC(CC1)c1ccncc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)c1ccncc1)C(C)C
• InChI: InChI=1S/C20H25N5/c1-14(2)18-13-20(25-19(22-18)12-15(3)23-25)24-10-6-17(7-11-24)16-4-8-21-9-5-16/h4-5,8-9,12-14,17H,6-7,10-11H2,1-3H3
• InChIKey: NYBHACBNHSNCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-(1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• 别名: 5-isopropyl-2-methyl-7-[4-(4-pyridinyl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1215813
• LogD (pH = 7.4): 3.4043539
• Log P: 3.4100866
• 摩尔折射率: 110.4686 cm^3
• 极化性: 37.825363 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.22
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3