N-ethyl-5-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-amine

• ChemBase编号: 324737
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(ncc(CN(Cc2cc(OC)ccc2)CC=C)cn1)NCC
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1cnc(nc1)NCC
• InChI: InChI=1S/C18H24N4O/c1-4-9-22(13-15-7-6-8-17(10-15)23-3)14-16-11-20-18(19-5-2)21-12-16/h4,6-8,10-12H,1,5,9,13-14H2,2-3H3,(H,19,20,21)
• InChIKey: HZGFXFGXLQJMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyrimidin-2-amine
• 别名: 5-{[allyl(3-methoxybenzyl)amino]methyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.00698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0261843
• LogD (pH = 7.4): 2.5558872
• Log P: 2.797556
• 摩尔折射率: 96.3919 cm^3
• 极化性: 35.969284 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.31
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9