methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 488220
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c1(ncc(cn1)CN(Cc1c2c(nccc2)ccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H22N4/c1-17-6-3-7-19(12-17)23-25-13-18(14-26-23)15-27(2)16-20-8-4-10-22-21(20)9-5-11-24-22/h3-14H,15-16H2,1-2H3
• InChIKey: IPQDUMPAYBWKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.160829
• LogD (pH = 7.4): 3.9455185
• Log P: 4.709907
• 摩尔折射率: 120.2512 cm^3
• 极化性: 43.98636 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.0
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5