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

• ChemBase编号: 595254
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(c(C(=O)NC(Cc2[nH]nc(c2)C)C)cnc1c1cnccc1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-10(6-13-7-11(2)22-23-13)20-16(24)14-9-19-15(21-17(14)25)12-4-3-5-18-8-12/h3-5,7-10H,6H2,1-2H3,(H,20,24)(H,22,23)(H,19,21,25)
• InChIKey: GQSKUMLRHUFJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.758058
• LogD (pH = 7.4): 1.7670581
• Log P: 1.7673655
• 摩尔折射率: 104.2992 cm^3
• 极化性: 35.072918 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 1.15
• LOG S: -2.65
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5