1-(dimethylcarbamoyl)-4-[6-(methylcarbamoyl)pyridin-2-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 831011
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(=O)N(C)C)CC(C(=O)O)CN(c2nc(C(=O)NC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(n1)N1CCN(CC(C1)C(=O)O)C(=O)N(C)C
• InChI: InChI=1S/C16H23N5O4/c1-17-14(22)12-5-4-6-13(18-12)20-7-8-21(16(25)19(2)3)10-11(9-20)15(23)24/h4-6,11H,7-10H2,1-3H3,(H,17,22)(H,23,24)
• InChIKey: PUKQFDLPQKPEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylcarbamoyl)-4-[6-(methylcarbamoyl)pyridin-2-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(dimethylcarbamoyl)-4-[6-(methylcarbamoyl)pyridin-2-yl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(dimethylamino)carbonyl]-4-{6-[(methylamino)carbonyl]pyridin-2-yl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9309316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.833665
• LogD (pH = 7.4): -3.4405162
• Log P: -0.39706686
• 摩尔折射率: 91.8786 cm^3
• 极化性: 34.07934 Å^3
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.68
• LOG S: -0.77
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 3