2-(2-{[1-(pyrazin-2-yl)propan-2-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 444503
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N6O2/c1-11(8-13-10-18-6-7-19-13)22-17-21-5-3-14(23-17)15-9-12(16(24)25)2-4-20-15/h2-7,9-11H,8H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: KPESNOINZYTWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(pyrazin-2-yl)propan-2-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[1-(pyrazin-2-yl)propan-2-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[(1-methyl-2-pyrazin-2-ylethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6720812
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8231677
• LogD (pH = 7.4): -2.2626908
• Log P: 0.73295474
• 摩尔折射率: 91.2484 cm^3
• 极化性: 35.320198 Å^3
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.23
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 6