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

• ChemBase编号: 551695
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2nc(ncc2)C)CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)c1ccnc(n1)C)C1CCCC1
• InChI: InChI=1S/C16H24N4O2/c1-12-17-7-6-15(18-12)20-9-8-19(14-4-2-3-5-14)10-13(11-20)16(21)22/h6-7,13-14H,2-5,8-11H2,1H3,(H,21,22)
• InChIKey: XHSJRASNIFSXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2562952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2997923
• LogD (pH = 7.4): -0.7740225
• Log P: -0.7696897
• 摩尔折射率: 85.393 cm^3
• 极化性: 32.293606 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.31
• LOG S: -4.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3