N4-methyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 671122
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nc(nc2c1cn[nH]2)N)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Nc1nc(N(CC2CCN(C2)c2ccccc2)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H21N7/c1-23(16-14-9-19-22-15(14)20-17(18)21-16)10-12-7-8-24(11-12)13-5-3-2-4-6-13/h2-6,9,12H,7-8,10-11H2,1H3,(H3,18,19,20,21,22)
• InChIKey: HFMTVVVSQVEGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-methyl-N4-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-methyl-N~4~-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

Provided by Chembridge

• LOG S: -4.23
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.13

JChem

• 摩尔折射率: 98.1463 cm^3
• 极化性: 35.51828 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.265597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24703538
• LogD (pH = 7.4): 1.3369966
• Log P: 2.268136