N4-[(3-methoxy-2-propoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 348443
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(c(cnc1N)C)NCc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)CNc1nc(N)ncc1C
• InChI: InChI=1S/C16H22N4O2/c1-4-8-22-14-12(6-5-7-13(14)21-3)10-18-15-11(2)9-19-16(17)20-15/h5-7,9H,4,8,10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: MKDMIINJKCXLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-methoxy-2-propoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3-methoxy-2-propoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-(3-methoxy-2-propoxybenzyl)-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.63796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4989814
• LogD (pH = 7.4): 2.5752428
• Log P: 2.7687135
• 摩尔折射率: 89.7288 cm^3
• 极化性: 32.733364 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.19
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 7