N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 761432
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(c(C(=O)NCCCc2c(onc2C)C)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-14(12(2)26-23-11)6-4-8-20-17(24)15-10-21-16(22-18(15)25)13-5-3-7-19-9-13/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,20,24)(H,21,22,25)
• InChIKey: NRSQAORTFRPHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4072819
• LogD (pH = 7.4): 2.415028
• Log P: 2.415319
• 摩尔折射率: 107.3978 cm^3
• 极化性: 36.02923 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6