2-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 473738
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(CC(CNC(=O)c2cnc(nc2)OC)CCC1)C1CCOCC1
• Canonical SMILES: COc1ncc(cn1)C(=O)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-23-17-19-10-14(11-20-17)16(22)18-9-13-3-2-6-21(12-13)15-4-7-24-8-5-15/h10-11,13,15H,2-9,12H2,1H3,(H,18,22)
• InChIKey: OIQVMODUEQMKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-methoxy-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.281705
• LogD (pH = 7.4): -2.1121838
• Log P: 0.13531627
• 摩尔折射率: 91.7524 cm^3
• 极化性: 34.954113 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.08
• LOG S: -3.42
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5