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

• ChemBase编号: 624989
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(scc1CN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C)C(C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H19N5O2S/c1-11(2)16-21-13(10-26-16)9-23(3)18-20-7-5-14(22-18)15-8-12(17(24)25)4-6-19-15/h4-8,10-11H,9H2,1-3H3,(H,24,25)
• InChIKey: VBHAEJUQZKQQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6857293
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6192087
• LogD (pH = 7.4): 0.17977107
• Log P: 3.0994513
• 摩尔折射率: 99.5293 cm^3
• 极化性: 38.56911 Å^3
• 极化表面积: 92.1 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: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 6