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

• ChemBase编号: 335862
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N6O2/c1-23(9-3-4-13-11-21-24(2)12-13)18-20-8-6-15(22-18)16-10-14(17(25)26)5-7-19-16/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,26)
• InChIKey: YKFSEIBPINXFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6607556
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6731703
• LogD (pH = 7.4): -0.7662091
• Log P: 2.2439046
• 摩尔折射率: 109.4604 cm^3
• 极化性: 37.52068 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7