1,6-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 457037
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c12c(c(nc(n1)C)NCC1(CC1)Cn1nccc1)cnn2C
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7/c1-11-19-13(12-8-18-21(2)14(12)20-11)16-9-15(4-5-15)10-22-7-3-6-17-22/h3,6-8H,4-5,9-10H2,1-2H3,(H,16,19,20)
• InChIKey: NXWRGQDNWCBXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.092554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0693766
• LogD (pH = 7.4): 1.2824794
• Log P: 1.2860087
• 摩尔折射率: 107.8526 cm^3
• 极化性: 31.661058 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 0.82
• LOG S: -2.07
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5