methyl 6-[methyl(quinolin-5-ylmethyl)amino]pyrimidine-4-carboxylate

• ChemBase编号: 595817
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(cc(C(=O)OC)ncn1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H16N4O2/c1-21(16-9-15(17(22)23-2)19-11-20-16)10-12-5-3-7-14-13(12)6-4-8-18-14/h3-9,11H,10H2,1-2H3
• InChIKey: BLLONVYJAXRJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[methyl(quinolin-5-ylmethyl)amino]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[methyl(quinolin-5-ylmethyl)amino]pyrimidine-4-carboxylate
• 别名: methyl 6-[methyl(5-quinolinylmethyl)amino]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8052378
• LogD (pH = 7.4): 2.8234544
• Log P: 2.8236918
• 摩尔折射率: 87.6516 cm^3
• 极化性: 33.990948 Å^3
• 极化表面积: 68.21 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: 2.43
• LOG S: -3.52
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5