N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 769384
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c12c(c(nc(n2)C)N(Cc2n[nH]c(c2)C2CC2)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(Cc2n[nH]c(c2)C2CC2)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H21N7/c1-9-14-15(17-10(2)18-16(14)23(4)21-9)22(3)8-12-7-13(20-19-12)11-5-6-11/h7,11H,5-6,8H2,1-4H3,(H,19,20)
• InChIKey: UOHVPXNORCZLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.0685215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0258064
• LogD (pH = 7.4): 2.1269903
• Log P: 2.1284463
• 摩尔折射率: 101.9849 cm^3
• 极化性: 33.417946 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.62
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4