N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 462684
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc(nc2c1cccn2)C)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: Cc1nc(NCc2[nH]nc(c2)C(C)(C)C)c2c(n1)nccc2
• InChI: InChI=1S/C16H20N6/c1-10-19-14-12(6-5-7-17-14)15(20-10)18-9-11-8-13(22-21-11)16(2,3)4/h5-8H,9H2,1-4H3,(H,21,22)(H,17,18,19,20)
• InChIKey: LTWFAEBAAMLSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.417319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1636925
• LogD (pH = 7.4): 3.164313
• Log P: 3.164321
• 摩尔折射率: 89.8195 cm^3
• 极化性: 32.911133 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 1.54
• LOG S: -3.63
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4