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

• ChemBase编号: 631730
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1c(c(C(=O)NC(c2n(ncc2)C)COC)cnc1c1cnccc1)O
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H18N6O3/c1-23-14(5-7-20-23)13(10-26-2)21-16(24)12-9-19-15(22-17(12)25)11-4-3-6-18-8-11/h3-9,13H,10H2,1-2H3,(H,21,24)(H,19,22,25)
• InChIKey: BMABHZLHYFXVPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.743674
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0522376
• LogD (pH = 7.4): 1.0600239
• Log P: 1.0603191
• 摩尔折射率: 116.3532 cm^3
• 极化性: 35.78964 Å^3
• 极化表面积: 115.05 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: 0.39
• LOG S: -2.12
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 6