{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 793298
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(nccc2)ccc1)CN(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H20N4O/c1-22(11-14-9-20-18(13-23-2)21-10-14)12-15-5-3-7-17-16(15)6-4-8-19-17/h3-10H,11-13H2,1-2H3
• InChIKey: SZRURJCDDJKJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3399271
• LogD (pH = 7.4): 1.4362519
• Log P: 2.1371906
• 摩尔折射率: 90.8767 cm^3
• 极化性: 36.198025 Å^3
• 极化表面积: 51.14 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: 1.29
• LOG S: -1.54
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6