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

• ChemBase编号: 492569
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(C(C2CC2)Nc2nc(c3cc(C(=O)O)ccn3)ccn2)n(ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C18H18N6O2/c1-24-9-8-20-16(24)15(11-2-3-11)23-18-21-7-5-13(22-18)14-10-12(17(25)26)4-6-19-14/h4-11,15H,2-3H2,1H3,(H,25,26)(H,21,22,23)
• InChIKey: PLKBSVYWDBBELS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.656442
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.56480175
• LogD (pH = 7.4): -0.690503
• Log P: 0.6491589
• 摩尔折射率: 95.832 cm^3
• 极化性: 36.87699 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 1.14
• LOG S: -2.73
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6