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

• ChemBase编号: 508169
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(ncc(CN(Cc2c3c(nccc3)ccc2)C)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H21N5/c1-3-19-18-21-10-14(11-22-18)12-23(2)13-15-6-4-8-17-16(15)7-5-9-20-17/h4-11H,3,12-13H2,1-2H3,(H,19,21,22)
• InChIKey: PMORFAGZBGUFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26341727
• LogD (pH = 7.4): 1.5120909
• Log P: 2.381632
• 摩尔折射率: 94.6873 cm^3
• 极化性: 36.665367 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.35
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6