2-(6-hydroxy-4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 706868
• 分子式: C13H21N5O4
• 平均质量: 311.33694
• 单一同位素质量: 311.15935418
• SMILES: N1(c2cc(ncn2)NCCO)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C13H21N5O4/c19-4-1-14-11-5-12(16-9-15-11)18-3-2-17(8-13(21)22)6-10(20)7-18/h5,9-10,19-20H,1-4,6-8H2,(H,21,22)(H,14,15,16)
• InChIKey: RPEDEFWGLMLWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (6-hydroxy-4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid
• 别名: (6-hydroxy-4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.9469636
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -5.0929794
• LogD (pH = 7.4): -3.9930046
• Log P: -3.9753501
• 摩尔折射率: 82.3612 cm^3
• 极化性: 30.068811 Å^3
• 极化表面积: 122.05 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: 7
• 质子供体: 4
• Log P: -0.16
• LOG S: -3.4
• 极化表面积: 122.05 Å^2
• 可自由旋转的化学键: 6