{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 487595
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(ncc(CN(C(c2ncncc2)C)C)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H21N5O/c1-14(18-8-9-20-13-23-18)24(2)12-15-10-21-19(22-11-15)16-4-6-17(25-3)7-5-16/h4-11,13-14H,12H2,1-3H3
• InChIKey: YMJBPXYJBXFKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7701135
• LogD (pH = 7.4): 2.5044363
• Log P: 2.529679
• 摩尔折射率: 108.3879 cm^3
• 极化性: 38.029 Å^3
• 极化表面积: 64.03 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.27
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 6