2-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 382544
• 分子式: C17H19F3N6
• 平均质量: 364.3681696
• 单一同位素质量: 364.1623293
• SMILES: c1(n(nc(c1)C)CC(CNc1nc(nc2c1cccn2)C)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C17H19F3N6/c1-10(9-26-14(17(18,19)20)7-11(2)25-26)8-22-16-13-5-4-6-21-15(13)23-12(3)24-16/h4-7,10H,8-9H2,1-3H3,(H,21,22,23,24)
• InChIKey: CVDUUMCSSUFOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.998457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9257243
• LogD (pH = 7.4): 2.9261456
• Log P: 2.9261508
• 摩尔折射率: 106.065 cm^3
• 极化性: 33.917015 Å^3
• 极化表面积: 68.52 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: 2.28
• LOG S: -5.24
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6