N-(cyclohex-1-en-1-ylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 452591
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(c(C(=O)NCC2=CCCCC2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCC1=CCCCC1
• InChI: InChI=1S/C17H18N4O2/c22-16(20-9-12-5-2-1-3-6-12)14-11-19-15(21-17(14)23)13-7-4-8-18-10-13/h4-5,7-8,10-11H,1-3,6,9H2,(H,20,22)(H,19,21,23)
• InChIKey: PHILFMUQOYZGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.748433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8819623
• LogD (pH = 7.4): 2.8896525
• Log P: 2.8899443
• 摩尔折射率: 98.764 cm^3
• 极化性: 33.288433 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.77
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4