N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 657768
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2cnccc2)CC(C)(C)C)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC(c1cccnc1)CC(C)(C)C)C)C
• InChI: InChI=1S/C21H28N6/c1-14-19(15(2)27(6)26-14)17-9-11-23-20(24-17)25-18(12-21(3,4)5)16-8-7-10-22-13-16/h7-11,13,18H,12H2,1-6H3,(H,23,24,25)
• InChIKey: OXIQZGRCMRXGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.968937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.398771
• LogD (pH = 7.4): 3.4697042
• Log P: 3.4706998
• 摩尔折射率: 121.2941 cm^3
• 极化性: 42.490894 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: 2.97
• LOG S: -3.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 12