2-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 570339
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nc(nc1)N)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-15-17(13-24-19(22)25-15)18(26)23-11-9-21(16-7-5-4-6-8-16)10-12-27-20(2,3)14-21/h4-8,13H,9-12,14H2,1-3H3,(H,23,26)(H2,22,24,25)
• InChIKey: XEYPCAPWFABCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.132564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.022626
• LogD (pH = 7.4): 2.0246606
• Log P: 2.0246866
• 摩尔折射率: 107.5339 cm^3
• 极化性: 40.409748 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.25
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5