1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 481336
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCC(C(=O)O)(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)c1nc(N)nc2c1cn[nH]2)C(=O)O
• InChI: InChI=1S/C18H20N6O3/c1-11-2-4-12(5-3-11)27-18(16(25)26)6-8-24(9-7-18)15-13-10-20-23-14(13)21-17(19)22-15/h2-5,10H,6-9H2,1H3,(H,25,26)(H3,19,20,21,22,23)
• InChIKey: XIVLWORPVPZLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(4-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(4-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4972105
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.15614279
• LogD (pH = 7.4): -1.3311017
• Log P: -0.0069097336
• 摩尔折射率: 101.2283 cm^3
• 极化性: 37.376133 Å^3
• 极化表面积: 130.25 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: 3
• Log P: 1.53
• LOG S: -2.8
• 极化表面积: 130.25 Å^2
• 可自由旋转的化学键: 4