N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 347036
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: C1(CCN(CC1)CC)(N(C)C)CNc1ncncc1
• Canonical SMILES: CCN1CCC(CC1)(CNc1ccncn1)N(C)C
• InChI: InChI=1S/C14H25N5/c1-4-19-9-6-14(7-10-19,18(2)3)11-16-13-5-8-15-12-17-13/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,15,16,17)
• InChIKey: VXEUMVIKAQKFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.394463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9314756
• LogD (pH = 7.4): -2.2141767
• Log P: 0.44299844
• 摩尔折射率: 81.338 cm^3
• 极化性: 30.416634 Å^3
• 极化表面积: 44.29 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: 1.5
• LOG S: -0.3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5