2-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 511809
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1[nH]c(c(c1C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N6O2/c1-11-14(12(2)24-23-11)4-3-7-20-18-21-9-6-15(22-18)16-10-13(17(25)26)5-8-19-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,23,24)(H,25,26)(H,20,21,22)
• InChIKey: NQKKCEUVYCIYNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.875246
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.24255094
• LogD (pH = 7.4): -1.193786
• Log P: 1.4597604
• 摩尔折射率: 99.7508 cm^3
• 极化性: 37.44336 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7