1-[6-hydroxy-4-(pyrimidin-2-ylmethyl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 619116
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(C(=O)CN(CCOC)C)CC(CN(Cc2ncccn2)CC1)O
• Canonical SMILES: COCCN(CC(=O)N1CCN(CC(C1)O)Cc1ncccn1)C
• InChI: InChI=1S/C16H27N5O3/c1-19(8-9-24-2)13-16(23)21-7-6-20(10-14(22)11-21)12-15-17-4-3-5-18-15/h3-5,14,22H,6-13H2,1-2H3
• InChIKey: YLGKHJUTQKOGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(pyrimidin-2-ylmethyl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(pyrimidin-2-ylmethyl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(pyrimidin-2-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1060138
• LogD (pH = 7.4): -1.4924713
• Log P: -1.274432
• 摩尔折射率: 91.532 cm^3
• 极化性: 35.510002 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.87
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7