1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 722532
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2c(c(n1)C)CCCC2)C(C)C
• Canonical SMILES: CC(c1nc(NCc2nc(C)c3c(n2)CCCC3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C19H25N7/c1-11(2)17-24-18(14-9-21-26(4)19(14)25-17)20-10-16-22-12(3)13-7-5-6-8-15(13)23-16/h9,11H,5-8,10H2,1-4H3,(H,20,24,25)
• InChIKey: ZFXQNTCUGOVGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.735332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4858532
• LogD (pH = 7.4): 3.4859953
• Log P: 3.4859972
• 摩尔折射率: 114.6766 cm^3
• 极化性: 38.426125 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.76
• LOG S: -4.12
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4