4-cyclobutyl-6-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 531241
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n12c(c(cn1)CNc1nc(cc(n1)C)C1CCC1)cccc2
• Canonical SMILES: Cc1nc(NCc2cnn3c2cccc3)nc(c1)C1CCC1
• InChI: InChI=1S/C17H19N5/c1-12-9-15(13-5-4-6-13)21-17(20-12)18-10-14-11-19-22-8-3-2-7-16(14)22/h2-3,7-9,11,13H,4-6,10H2,1H3,(H,18,20,21)
• InChIKey: DQFSQQWPHXFVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.751351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.862453
• LogD (pH = 7.4): 2.9417026
• Log P: 2.942815
• 摩尔折射率: 98.5778 cm^3
• 极化性: 33.056576 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.16
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4