2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 779459
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(CC(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(nc(nc1C)N)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H26N4O3/c1-13-18(14(2)23-20(21)22-13)11-19(25)24-7-8-27-17(12-24)10-15-5-4-6-16(9-15)26-3/h4-6,9,17H,7-8,10-12H2,1-3H3,(H2,21,22,23)
• InChIKey: XCWSADMQICCRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• 别名: 5-{2-[2-(3-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9660662
• LogD (pH = 7.4): 1.1345756
• Log P: 1.1372234
• 摩尔折射率: 104.0504 cm^3
• 极化性: 39.3903 Å^3
• 极化表面积: 90.57 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5