5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 706959
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2nc(ncc2C)NC(c2cnccc2)CC)n(ncc1)C
• Canonical SMILES: CCC(c1cccnc1)Nc1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C17H20N6/c1-4-14(13-6-5-8-18-11-13)21-17-19-10-12(2)16(22-17)15-7-9-20-23(15)3/h5-11,14H,4H2,1-3H3,(H,19,21,22)
• InChIKey: BVPSGGUXSLKXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methylpyrazol-3-yl)-N-[1-(pyridin-3-yl)propyl]pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-(1-pyridin-3-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.502766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4695628
• LogD (pH = 7.4): 2.5405593
• Log P: 2.541556
• 摩尔折射率: 102.8469 cm^3
• 极化性: 35.187126 Å^3
• 极化表面积: 68.52 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: 2.11
• LOG S: -1.95
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5