2-{2-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 792480
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC1Cc2c(OC1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-18(25)13-5-7-20-16(10-13)15-6-8-21-19(23-15)22-14-9-12-3-1-2-4-17(12)26-11-14/h1-8,10,14H,9,11H2,(H,24,25)(H,21,22,23)
• InChIKey: VJXSGNHGPOVIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3,4-dihydro-2H-1-benzopyran-3-ylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(3,4-dihydro-2H-chromen-3-ylamino)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6666985
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.89628685
• LogD (pH = 7.4): -0.54322165
• Log P: 2.4675596
• 摩尔折射率: 95.8856 cm^3
• 极化性: 37.054688 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.97
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4