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

• ChemBase编号: 602234
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC1Cc2c(C1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18(25)14-5-7-20-17(11-14)16-6-8-21-19(23-16)22-15-9-12-3-1-2-4-13(12)10-15/h1-8,11,15H,9-10H2,(H,24,25)(H,21,22,23)
• InChIKey: HOHDNCKFXZBPPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6700723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2654016
• LogD (pH = 7.4): -0.17411004
• Log P: 2.828466
• 摩尔折射率: 94.701 cm^3
• 极化性: 36.297802 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4