methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 366474
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(ncc(cn1)CN(CCc1ccncc1)C)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)CN(CCc1ccncc1)C)C
• InChI: InChI=1S/C16H22N4/c1-13(2)16-18-10-15(11-19-16)12-20(3)9-6-14-4-7-17-8-5-14/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3
• InChIKey: VJARQXQERGSTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-[(2-isopropylpyrimidin-5-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44006294
• LogD (pH = 7.4): 1.5202199
• Log P: 2.4387085
• 摩尔折射率: 82.3015 cm^3
• 极化性: 31.50489 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 1.2
• LOG S: 0.11
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6