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

• ChemBase编号: 742203
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c(sc1CCC)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: CCCc1nc(c(s1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H19N5O2S/c1-3-4-16-22-11(2)15(26-16)10-21-18-20-8-6-13(23-18)14-9-12(17(24)25)5-7-19-14/h5-9H,3-4,10H2,1-2H3,(H,24,25)(H,20,21,23)
• InChIKey: MNYASLXGWRGQKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7441792
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0683033
• LogD (pH = 7.4): -0.3711047
• Log P: 2.3560436
• 摩尔折射率: 100.2188 cm^3
• 极化性: 38.48856 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 7