1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 826456
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: C(=O)(N1CC(C(=O)O)CN(c2nc(ncc2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1nccc(n1)N1CCN(CC(C1)C(=O)O)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N5O4/c1-12-17-3-2-14(18-12)20-4-5-21(11-13(10-20)15(22)23)16(24)19-6-8-25-9-7-19/h2-3,13H,4-11H2,1H3,(H,22,23)
• InChIKey: UHVVGJWIRCULGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2-methylpyrimidin-4-yl)-4-(morpholin-4-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9213398
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9890229
• LogD (pH = 7.4): -2.9196725
• Log P: -1.950685
• 摩尔折射率: 90.7956 cm^3
• 极化性: 33.925716 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.2
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2