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

• ChemBase编号: 407121
• 分子式: C13H13N5
• 平均质量: 239.27582
• 单一同位素质量: 239.11709544
• SMILES: n12c(c(cn1)CNc1nc(ccn1)C)cccc2
• Canonical SMILES: Cc1ccnc(n1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C13H13N5/c1-10-5-6-14-13(17-10)15-8-11-9-16-18-7-3-2-4-12(11)18/h2-7,9H,8H2,1H3,(H,14,15,17)
• InChIKey: ZJAUCYLLQWZMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5619248
• LogD (pH = 7.4): 1.5867536
• Log P: 1.5870801
• 摩尔折射率: 81.9861 cm^3
• 极化性: 26.49467 Å^3
• 极化表面积: 55.11 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: 1
• Log P: 1.91
• LOG S: -2.58
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 3