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

• ChemBase编号: 619541
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1oc(c(c1C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-14(12(2)26-23-11)4-3-7-20-18-21-9-6-15(22-18)16-10-13(17(24)25)5-8-19-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: HVVRLHWEDIVPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6817381
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.30577525
• LogD (pH = 7.4): -1.1336678
• Log P: 1.8283894
• 摩尔折射率: 97.5054 cm^3
• 极化性: 36.633434 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7