1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 679865
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(c(nc(n1)CCC)NC(c1n(ccn1)C)C(C)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2nccn2C)C(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7/c1-6-7-13-20-15(12-10-19-24(5)16(12)21-13)22-14(11(2)3)17-18-8-9-23(17)4/h8-11,14H,6-7H2,1-5H3,(H,20,21,22)
• InChIKey: SNJAVTATDWEFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.216597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.329514
• LogD (pH = 7.4): 2.9523976
• Log P: 2.969337
• 摩尔折射率: 107.5462 cm^3
• 极化性: 36.068928 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.36
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6