N-[(3-methoxyphenyl)methyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 516739
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(cc(n1)C)NCc1cc(OC)ccc1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c1-13-10-16(18-12-14-4-3-5-15(11-14)22-2)20-17(19-13)21-6-8-23-9-7-21/h3-5,10-11H,6-9,12H2,1-2H3,(H,18,19,20)
• InChIKey: LRDNBBBFPXRYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(3-methoxybenzyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.485197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63789946
• LogD (pH = 7.4): 1.9277763
• Log P: 2.3834727
• 摩尔折射率: 92.346 cm^3
• 极化性: 33.86055 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 2.93
• LOG S: -3.99
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5