2-({3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 847534
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N5O3/c24-16(25)13-21-15-5-1-4-14(12-15)17(26)22-8-3-9-23(11-10-22)18-19-6-2-7-20-18/h1-2,4-7,12,21H,3,8-11,13H2,(H,24,25)
• InChIKey: AVMGJNFMJBAMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}amino)acetic acid
• 别名: ({3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.3052285
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9622139
• LogD (pH = 7.4): -2.4750764
• Log P: -0.023009557
• 摩尔折射率: 99.2325 cm^3
• 极化性: 35.970894 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.36
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5