{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 530299
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(ncc(cn1)CN(CC1CCOCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-22(13-15-7-9-24-10-8-15)14-16-11-20-19(21-12-16)17-3-5-18(23-2)6-4-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3
• InChIKey: HXRLDMUNHPWWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[2-(4-methoxyphenyl)pyrimidin-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6377225
• LogD (pH = 7.4): 1.0936126
• Log P: 2.4764733
• 摩尔折射率: 106.4328 cm^3
• 极化性: 37.55579 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.87
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6