N-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 480608
• 分子式: C20H21N9
• 平均质量: 387.44104
• 单一同位素质量: 387.19199172
• SMILES: c12c(nc(nc1N1CCC(Nc3ncccn3)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)Nc1ncccn1)c1ccncc1
• InChI: InChI=1S/C20H21N9/c1-28-18-16(13-24-28)19(27-17(26-18)14-3-9-21-10-4-14)29-11-5-15(6-12-29)25-20-22-7-2-8-23-20/h2-4,7-10,13,15H,5-6,11-12H2,1H3,(H,22,23,25)
• InChIKey: SSSOPXSTFUOPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167947
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7968918
• LogD (pH = 7.4): 1.8227296
• Log P: 1.8230664
• 摩尔折射率: 134.2274 cm^3
• 极化性: 41.892803 Å^3
• 极化表面积: 97.54 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.52
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4