4-[(dimethylamino)methyl]-1-(2-ethylpyrimidine-5-carbonyl)azepan-4-ol

• ChemBase编号: 386653
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C16H26N4O2/c1-4-14-17-10-13(11-18-14)15(21)20-8-5-6-16(22,7-9-20)12-19(2)3/h10-11,22H,4-9,12H2,1-3H3
• InChIKey: QXXCQFKNQGORQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2-ethylpyrimidine-5-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2-ethylpyrimidine-5-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.277861
• LogD (pH = 7.4): -1.6935399
• Log P: 0.07545741
• 摩尔折射率: 87.123 cm^3
• 极化性: 32.98424 Å^3
• 极化表面积: 69.56 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: 1
• Log P: -0.98
• LOG S: -1.91
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4