methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 694908
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(ncc(cn1)CN(Cc1c2c(nccc2)ccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H23N5O/c1-24(15-17-4-2-6-19-18(17)5-3-7-21-19)14-16-12-22-20(23-13-16)25-8-10-26-11-9-25/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: WPIHRLSZLOZZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(2-morpholin-4-ylpyrimidin-5-yl)-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19628987
• LogD (pH = 7.4): 1.5792218
• Log P: 2.4415894
• 摩尔折射率: 103.248 cm^3
• 极化性: 40.278973 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5