N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 621979
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)NCC2(N(C)C)CCOCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C15H24N4O2/c1-4-13-16-9-12(10-17-13)14(20)18-11-15(19(2)3)5-7-21-8-6-15/h9-10H,4-8,11H2,1-3H3,(H,18,20)
• InChIKey: LTEPBMVQJMSSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.177551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3864472
• LogD (pH = 7.4): -1.7744709
• Log P: -0.06279399
• 摩尔折射率: 82.3329 cm^3
• 极化性: 31.218607 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5