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

• ChemBase编号: 534017
• 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(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCCc1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-23-11-9-20-16(23)4-3-10-24(2)18-21-8-6-14(22-18)15-12-13(17(25)26)5-7-19-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,25,26)
• InChIKey: LZOQUMISBVYLMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.31

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.6519992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8168358
• LogD (pH = 7.4): 0.42203832
• Log P: 0.82806146
• 摩尔折射率: 97.8339 cm^3
• 极化性: 37.52691 Å^3
• 极化表面积: 97.03 Å^2