N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 661450
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12nc(nc(c1cnn2C)NCCCn1c(C2CC2)ccn1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCn1nccc1C1CC1)c1ccncc1
• InChI: InChI=1S/C20H22N8/c1-27-20-16(13-24-27)19(25-18(26-20)15-5-9-21-10-6-15)22-8-2-12-28-17(7-11-23-28)14-3-4-14/h5-7,9-11,13-14H,2-4,8,12H2,1H3,(H,22,25,26)
• InChIKey: UAGKTSKVBFQTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.210505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9075254
• LogD (pH = 7.4): 1.9098876
• Log P: 1.9099178
• 摩尔折射率: 141.8684 cm^3
• 极化性: 41.031013 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.53
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7