1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 771995
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)O)CN(CC2CCC2)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCN(CC(C1)C(=O)O)CC1CCC1
• InChI: InChI=1S/C15H23N5O2/c16-13-6-14(18-10-17-13)20-5-4-19(7-11-2-1-3-11)8-12(9-20)15(21)22/h6,10-12H,1-5,7-9H2,(H,21,22)(H2,16,17,18)
• InChIKey: PQMRMTBYPWURHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(6-aminopyrimidin-4-yl)-4-(cyclobutylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1904857
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5798435
• LogD (pH = 7.4): -1.5402979
• Log P: -1.4977528
• 摩尔折射率: 85.9123 cm^3
• 极化性: 31.682398 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -4.42
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4