6-methyl-2-(morpholin-4-yl)-N-(quinolin-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 395944
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(cc(n1)C)NCc1cc2c(nc1)cccc2)N1CCOCC1
• Canonical SMILES: Cc1cc(NCc2cnc3c(c2)cccc3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O/c1-14-10-18(23-19(22-14)24-6-8-25-9-7-24)21-13-15-11-16-4-2-3-5-17(16)20-12-15/h2-5,10-12H,6-9,13H2,1H3,(H,21,22,23)
• InChIKey: JFHGBPHLRQEHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(morpholin-4-yl)-N-(quinolin-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(morpholin-4-yl)-N-(quinolin-3-ylmethyl)pyrimidin-4-amine
• 别名: 6-methyl-2-morpholin-4-yl-N-(quinolin-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.383934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9340583
• LogD (pH = 7.4): 2.243175
• Log P: 2.6987984
• 摩尔折射率: 99.8041 cm^3
• 极化性: 37.958694 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4