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

• ChemBase编号: 664763
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-4-19-24-14-17(15-25-19)20(26)23-12-10-22(18-8-6-5-7-9-18)11-13-27-21(2,3)16-22/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,23,26)
• InChIKey: SLKFWFSABRTZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9904895
• LogD (pH = 7.4): 2.9905012
• Log P: 2.9905019
• 摩尔折射率: 107.5473 cm^3
• 极化性: 41.111107 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6