2-[2-(cyclooctylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 701370
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CCCCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NC1CCCCCCC1)(C)C
• InChI: InChI=1S/C20H32N4O3/c1-20(2,18(25)26)16-14-21-19(22-15-8-6-4-3-5-7-9-15)23-17(16)24-10-12-27-13-11-24/h14-15H,3-13H2,1-2H3,(H,25,26)(H,21,22,23)
• InChIKey: XMZHDGFQCJFGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclooctylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(cyclooctylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(cyclooctylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.7409377
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4144738
• LogD (pH = 7.4): 1.7727115
• Log P: 2.4371371
• 摩尔折射率: 107.278 cm^3
• 极化性: 40.04561 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5