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

• ChemBase编号: 422217
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: n12c(c(cn1)CNc1nc(ccn1)CCC(F)(F)F)cccc2
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cnn2c1cccc2)(F)F
• InChI: InChI=1S/C15H14F3N5/c16-15(17,18)6-4-12-5-7-19-14(22-12)20-9-11-10-21-23-8-2-1-3-13(11)23/h1-3,5,7-8,10H,4,6,9H2,(H,19,20,22)
• InChIKey: ABIGMYUDEKWZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.908076
• LogD (pH = 7.4): 2.9221632
• Log P: 2.922346
• 摩尔折射率: 91.9973 cm^3
• 极化性: 29.419886 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.67
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5