N,N-dimethyl-5-{[methyl(quinolin-8-ylmethyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 562940
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(ncc(cn1)CN(Cc1c2ncccc2ccc1)C)N(C)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H21N5/c1-22(2)18-20-10-14(11-21-18)12-23(3)13-16-7-4-6-15-8-5-9-19-17(15)16/h4-11H,12-13H2,1-3H3
• InChIKey: MTVAPQDDPGBPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl(quinolin-8-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl(quinolin-8-ylmethyl)amino]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[methyl(quinolin-8-ylmethyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2343881
• LogD (pH = 7.4): 1.9936167
• Log P: 2.66009
• 摩尔折射率: 94.1735 cm^3
• 极化性: 36.665398 Å^3
• 极化表面积: 45.15 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: 2.56
• LOG S: -2.62
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5