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

• ChemBase编号: 523177
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12nc(nc(c1cnn2C)NC1CN(Cc2cnccc2)CCC1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCCN(C1)Cc1cccnc1)C(C)(C)C
• InChI: InChI=1S/C21H29N7/c1-21(2,3)20-25-18(17-12-23-27(4)19(17)26-20)24-16-8-6-10-28(14-16)13-15-7-5-9-22-11-15/h5,7,9,11-12,16H,6,8,10,13-14H2,1-4H3,(H,24,25,26)
• InChIKey: CKFDYIDQPBVPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• 别名: 6-tert-butyl-1-methyl-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.7657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6834858
• LogD (pH = 7.4): 2.4673543
• Log P: 3.233906
• 摩尔折射率: 124.4261 cm^3
• 极化性: 42.919678 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5