methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 851255
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)C(C)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H22N4/c1-12(2)16-18-8-14(9-19-16)11-20(4)13(3)15-6-5-7-17-10-15/h5-10,12-13H,11H2,1-4H3
• InChIKey: XGRYPSDKLUPQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[(2-isopropylpyrimidin-5-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67448354
• LogD (pH = 7.4): 2.2727108
• Log P: 2.5749032
• 摩尔折射率: 81.9653 cm^3
• 极化性: 31.581476 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 1.31
• LOG S: 0.02
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5