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

• ChemBase编号: 527732
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CC1CCCCO1
• InChI: InChI=1S/C17H20N4O3/c1-21(11-13-4-2-3-9-24-13)17-19-8-6-14(20-17)15-10-12(16(22)23)5-7-18-15/h5-8,10,13H,2-4,9,11H2,1H3,(H,22,23)
• InChIKey: LJGNFQXSXQQXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[methyl(oxan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[methyl(oxan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6486359
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.65084743
• LogD (pH = 7.4): -0.7886435
• Log P: 2.268099
• 摩尔折射率: 89.4441 cm^3
• 极化性: 34.92485 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.47
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5