1-(6-aminopyrimidin-4-yl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 568176
• 分子式: C14H22N6O4
• 平均质量: 338.36228
• 单一同位素质量: 338.17025321
• SMILES: N1(C(=O)NCCOC)CC(C(=O)O)CN(c2cc(ncn2)N)CC1
• Canonical SMILES: COCCNC(=O)N1CCN(CC(C1)C(=O)O)c1ncnc(c1)N
• InChI: InChI=1S/C14H22N6O4/c1-24-5-2-16-14(23)20-4-3-19(7-10(8-20)13(21)22)12-6-11(15)17-9-18-12/h6,9-10H,2-5,7-8H2,1H3,(H,16,23)(H,21,22)(H2,15,17,18)
• InChIKey: MFHHRWGLKBLYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(6-aminopyrimidin-4-yl)-4-{[(2-methoxyethyl)amino]carbonyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7469766
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.08951
• LogD (pH = 7.4): -3.4630792
• Log P: -3.074929
• 摩尔折射率: 88.2574 cm^3
• 极化性: 32.221336 Å^3
• 极化表面积: 133.91 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: 6
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.09
• 极化表面积: 133.91 Å^2
• 可自由旋转的化学键: 5