N-ethyl-5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 628368
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(ncc(CN2CC(OCC2)Cc2cc(OC)ccc2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O2/c1-3-20-19-21-11-16(12-22-19)13-23-7-8-25-18(14-23)10-15-5-4-6-17(9-15)24-2/h4-6,9,11-12,18H,3,7-8,10,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: WXGPBWRBHYVKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3259988
• LogD (pH = 7.4): 2.1624305
• Log P: 2.196234
• 摩尔折射率: 100.7289 cm^3
• 极化性: 37.92998 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.18
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7