4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 729398
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCNc2ncccc2C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H18N6O2S/c1-10-4-3-5-18-14(10)19-6-7-20-16(24)12-8-21-15(23-17(12)25)13-9-26-11(2)22-13/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)(H,20,24)(H,21,23,25)
• InChIKey: CPLAYAKSAYWYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.596473
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4887543
• LogD (pH = 7.4): 2.656051
• Log P: 2.8312933
• 摩尔折射率: 111.1606 cm^3
• 极化性: 37.15517 Å^3
• 极化表面积: 112.92 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: 3
• Log P: 1.5
• LOG S: -3.18
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 6