2-methyl-2-[4-(morpholin-4-yl)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-5-yl]propanoic acid

• ChemBase编号: 744337
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CC1)C(C)C)N1CCOCC1
• Canonical SMILES: CC(N1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)22-5-7-24(8-6-22)18-20-13-15(19(3,4)17(25)26)16(21-18)23-9-11-27-12-10-23/h13-14H,5-12H2,1-4H3,(H,25,26)
• InChIKey: DXANMSLOYPEWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-[2-(4-isopropylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(4-isopropylpiperazin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.5275297
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.25036985
• LogD (pH = 7.4): -0.118699715
• Log P: -0.054450408
• 摩尔折射率: 106.5141 cm^3
• 极化性: 39.739193 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.53
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5