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

• ChemBase编号: 710756
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(c(nc(n1)c1cnccc1)N(CC1N(CCC1)C)C)c(nn2C)C
• Canonical SMILES: CN1CCCC1CN(c1nc(nc2c1c(C)nn2C)c1cccnc1)C
• InChI: InChI=1S/C19H25N7/c1-13-16-18(25(3)12-15-8-6-10-24(15)2)21-17(14-7-5-9-20-11-14)22-19(16)26(4)23-13/h5,7,9,11,15H,6,8,10,12H2,1-4H3
• InChIKey: MOMRFKXJQOGCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.95763636
• LogD (pH = 7.4): 0.616911
• Log P: 2.4223783
• 摩尔折射率: 125.7241 cm^3
• 极化性: 39.927402 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.1
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4