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

• ChemBase编号: 679609
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(sc1CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N5O2S/c1-11-12(2)26-16(22-11)4-3-7-20-18-21-9-6-14(23-18)15-10-13(17(24)25)5-8-19-15/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)(H,20,21,23)
• InChIKey: RQTIKVSGYMXMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.42

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.4919312
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9155201
• LogD (pH = 7.4): -0.52316225
• Log P: 2.025
• 摩尔折射率: 100.6038 cm^3
• 极化性: 38.410538 Å^3
• 极化表面积: 100.89 Å^2