N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 570917
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1c(nc(nc1)c1cnccc1)O)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-11-7-13(3)24(23-11)10-12(2)21-17(25)15-9-20-16(22-18(15)26)14-5-4-6-19-8-14/h4-9,12H,10H2,1-3H3,(H,21,25)(H,20,22,26)
• InChIKey: BQOOZFTYXNEUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.750116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.068737
• LogD (pH = 7.4): 2.0793521
• Log P: 2.079681
• 摩尔折射率: 119.3984 cm^3
• 极化性: 36.83325 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5