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

• ChemBase编号: 484882
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12c(c(nc(n1)CCC)NC1CN(Cc3cnccc3)CCC1)cnn2C
• Canonical SMILES: CCCc1nc(NC2CCCN(C2)Cc2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H27N7/c1-3-6-18-24-19(17-12-22-26(2)20(17)25-18)23-16-8-5-10-27(14-16)13-15-7-4-9-21-11-15/h4,7,9,11-12,16H,3,5-6,8,10,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: CHFBHRLDVNYYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.813423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.038683157
• LogD (pH = 7.4): 1.7575053
• Log P: 2.5275695
• 摩尔折射率: 119.9516 cm^3
• 极化性: 41.07708 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.05
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6