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

• ChemBase编号: 494781
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: C(Nc1ncncc1)(c1cnccc1)CC(C)(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1ccncn1)(C)C
• InChI: InChI=1S/C15H20N4/c1-15(2,3)9-13(12-5-4-7-16-10-12)19-14-6-8-17-11-18-14/h4-8,10-11,13H,9H2,1-3H3,(H,17,18,19)
• InChIKey: UVDFLGZWZCAOFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.851141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3140485
• LogD (pH = 7.4): 2.590052
• Log P: 2.594504
• 摩尔折射率: 78.2528 cm^3
• 极化性: 29.420288 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.53
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5