5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 441845
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(nc(cc1NCCN1CC(c3ccccc3)CCC1)C)ccn2
• Canonical SMILES: Cc1cc(NCCN2CCCC(C2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H25N5/c1-16-14-20(25-19(23-16)9-10-22-25)21-11-13-24-12-5-8-18(15-24)17-6-3-2-4-7-17/h2-4,6-7,9-10,14,18,21H,5,8,11-13,15H2,1H3
• InChIKey: VNNJYCYXCZFJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4919032
• LogD (pH = 7.4): 1.0966966
• Log P: 2.7141993
• 摩尔折射率: 112.5399 cm^3
• 极化性: 38.50062 Å^3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.81
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5