2-(2-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 336877
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C18H17N5O3/c1-23(10-13-9-16(26-22-13)11-2-3-11)18-20-7-5-14(21-18)15-8-12(17(24)25)4-6-19-15/h4-9,11H,2-3,10H2,1H3,(H,24,25)
• InChIKey: ZGSOLKJTRCAVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.643108
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.58146185
• LogD (pH = 7.4): -0.8580227
• Log P: 2.2118902
• 摩尔折射率: 94.4639 cm^3
• 极化性: 36.06303 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.74
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6