4-(2-ethylpyrimidine-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 617295
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-15-18-9-14(10-19-15)16(22)21-7-8-24-13-17(23,12-21)11-20-5-3-4-6-20/h9-10,23H,2-8,11-13H2,1H3
• InChIKey: SZMOJPWKDIUVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidine-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-ethylpyrimidine-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.567124
• LogD (pH = 7.4): -1.9186288
• Log P: -0.29018956
• 摩尔折射率: 91.3321 cm^3
• 极化性: 34.816147 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.93
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4