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

• ChemBase编号: 826069
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(c(nc(n2)C)N(CCCc2n(ccn2)C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(CCCc2nccn2C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H23N7/c1-11-14-15(18-12(2)19-16(14)23(5)20-11)22(4)9-6-7-13-17-8-10-21(13)3/h8,10H,6-7,9H2,1-5H3
• InChIKey: HRFVOMABWGDRSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6199907
• LogD (pH = 7.4): 1.6120429
• Log P: 1.8131218
• 摩尔折射率: 103.1095 cm^3
• 极化性: 34.074383 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.04
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5