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

• ChemBase编号: 671411
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(c2cnccc2)ccn1)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nccc(n1)c1cccnc1)(C)C
• InChI: InChI=1S/C20H23N5/c1-20(2,3)12-18(16-7-5-10-22-14-16)25-19-23-11-8-17(24-19)15-6-4-9-21-13-15/h4-11,13-14,18H,12H2,1-3H3,(H,23,24,25)
• InChIKey: RYZBWJXWRRCNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.001639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3994343
• LogD (pH = 7.4): 3.492943
• Log P: 3.4942358
• 摩尔折射率: 100.4926 cm^3
• 极化性: 39.520382 Å^3
• 极化表面积: 63.59 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: 3.07
• LOG S: -3.31
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6