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

• ChemBase编号: 781739
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n12c(c(cn1)CNc1nc(ncc1CCC)C)cccc2
• Canonical SMILES: CCCc1cnc(nc1NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C16H19N5/c1-3-6-13-9-17-12(2)20-16(13)18-10-14-11-19-21-8-5-4-7-15(14)21/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,17,18,20)
• InChIKey: WGFKSVJROKZHGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.403435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7390895
• LogD (pH = 7.4): 3.4319856
• Log P: 3.4552405
• 摩尔折射率: 96.6297 cm^3
• 极化性: 31.944609 Å^3
• 极化表面积: 55.11 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: 3.34
• LOG S: -4.11
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5