2-(2-{methyl[(4-methylphenyl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 705164
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H18N4O2/c1-13-3-5-14(6-4-13)12-23(2)19-21-10-8-16(22-19)17-11-15(18(24)25)7-9-20-17/h3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: DASCOSPKCJOFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{methyl[(4-methylphenyl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{methyl[(4-methylphenyl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[methyl(4-methylbenzyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.94
• 极化表面积: 79.21 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6458373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0255604
• LogD (pH = 7.4): 0.58607215
• Log P: 3.6502686
• 摩尔折射率: 96.2422 cm^3
• 极化性: 37.10549 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5