2-methyl-5-(propan-2-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 706068
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n12c(nc(cc1NCc1c3n(nc1)cccc3)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1cnn2c1cccc2)C(C)C
• InChI: InChI=1S/C18H20N6/c1-12(2)15-9-17(24-18(21-15)8-13(3)22-24)19-10-14-11-20-23-7-5-4-6-16(14)23/h4-9,11-12,19H,10H2,1-3H3
• InChIKey: NRUUIYOGDLSZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)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): 2.9752858
• LogD (pH = 7.4): 2.9757092
• Log P: 2.9757144
• 摩尔折射率: 116.1376 cm^3
• 极化性: 35.783 Å^3
• 极化表面积: 59.52 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: 3.46
• LOG S: -4.49
• 极化表面积: 59.52 Å^2
• 可自由旋转的化学键: 4