4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 502135
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(C(=O)N(Cc2nccs2)CCOC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1nccs1
• InChI: InChI=1S/C17H17N5O3S/c1-25-8-7-22(11-14-19-6-9-26-14)17(24)12-10-20-15(21-16(12)23)13-4-2-3-5-18-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,21,23)
• InChIKey: OTILOKOZUMEPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-2-yl)-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.60515
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1542828
• LogD (pH = 7.4): 2.1542497
• Log P: 2.1545157
• 摩尔折射率: 106.9622 cm^3
• 极化性: 36.865875 Å^3
• 极化表面积: 101.33 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: 1
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 101.33 Å^2
• 可自由旋转的化学键: 7