2-(2,6-dimethoxypyridin-3-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 786453
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCN(c2ncccn2)CCC1)C(=O)O
• Canonical SMILES: COc1ccc(c(n1)OC)C(N1CCCN(CC1)c1ncccn1)C(=O)O
• InChI: InChI=1S/C18H23N5O4/c1-26-14-6-5-13(16(21-14)27-2)15(17(24)25)22-9-4-10-23(12-11-22)18-19-7-3-8-20-18/h3,5-8,15H,4,9-12H2,1-2H3,(H,24,25)
• InChIKey: IPDQKNXAYZDHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.51112145
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.9121916
• LogD (pH = 7.4): -1.0209804
• Log P: -0.9117363
• 摩尔折射率: 99.8514 cm^3
• 极化性: 37.678192 Å^3
• 极化表面积: 100.91 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: 8
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.08
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 6