2-cyclopentyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 395000
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCc1c2n(nc1)cccc2
• Canonical SMILES: C1CCC(C1)c1nc(NCc2cnn3c2cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C19H22N6/c1-2-6-13(5-1)18-23-16-12-20-11-15(16)19(24-18)21-9-14-10-22-25-8-4-3-7-17(14)25/h3-4,7-8,10,13,20H,1-2,5-6,9,11-12H2,(H,21,23,24)
• InChIKey: GYFGLYRWWMOJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.943983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2131829
• LogD (pH = 7.4): 2.8069658
• Log P: 3.1113539
• 摩尔折射率: 110.2681 cm^3
• 极化性: 37.605816 Å^3

Provided by Chembridge

• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.42