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

• ChemBase编号: 764229
• 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(c2cn(nc2)C)CC)cnc1c1cnccc1)O
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-3-14(12-8-20-23(2)10-12)21-16(24)13-9-19-15(22-17(13)25)11-5-4-6-18-7-11/h4-10,14H,3H2,1-2H3,(H,21,24)(H,19,22,25)
• InChIKey: HFDLNOZVAMRJKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.745338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1386929
• LogD (pH = 7.4): 2.1464565
• Log P: 2.1467505
• 摩尔折射率: 114.7048 cm^3
• 极化性: 35.069893 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: 1.14
• LOG S: -2.64
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5