2-(2-{[2-methoxy-1-(pyridin-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 546693
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-26-11-16(13-4-2-3-7-19-13)23-18-21-9-6-14(22-18)15-10-12(17(24)25)5-8-20-15/h2-10,16H,11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: LIVSCCUVSLCHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6941142
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.09386405
• LogD (pH = 7.4): -1.5334376
• Log P: 1.3615412
• 摩尔折射率: 95.0759 cm^3
• 极化性: 36.97998 Å^3
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.35
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7