2-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 747504
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(cc([nH]1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H20N6O2/c1-18(2,3)15-9-12(23-24-15)10-21-17-20-7-5-13(22-17)14-8-11(16(25)26)4-6-19-14/h4-9H,10H2,1-3H3,(H,23,24)(H,25,26)(H,20,21,22)
• InChIKey: FKUMNDLXJHUKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7034626
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.031704
• LogD (pH = 7.4): -0.407327
• Log P: 2.4544015
• 摩尔折射率: 98.825 cm^3
• 极化性: 37.594444 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 2.19
• LOG S: -3.64
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 6