2-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 773791
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c21-12-3-1-11(2-4-12)19-16-18-8-6-13(20-16)14-9-10(15(22)23)5-7-17-14/h5-9,11-12,21H,1-4H2,(H,22,23)(H,18,19,20)/t11-,12-
• InChIKey: CMMDOTQSPCAORQ-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[(trans-4-hydroxycyclohexyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6712112
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.43482608
• LogD (pH = 7.4): -1.8743389
• Log P: 1.1254925
• 摩尔折射率: 85.0373 cm^3
• 极化性: 33.015556 Å^3
• 极化表面积: 108.23 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: 3
• Log P: 0.98
• LOG S: -2.33
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 4