3-{2-amino-4-methyl-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 462519
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)OCc1ccccn1)N
• InChI: InChI=1S/C19H25N5O3/c1-13-16(5-6-17(25)26)18(23-19(20)22-13)24-10-7-15(8-11-24)27-12-14-4-2-3-9-21-14/h2-4,9,15H,5-8,10-12H2,1H3,(H,25,26)(H2,20,22,23)
• InChIKey: GPKLCUHYITYRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-methyl-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-methyl-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.207639
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.7954369
• LogD (pH = 7.4): -0.91123414
• Log P: -0.7994207
• 摩尔折射率: 103.0199 cm^3
• 极化性: 38.355507 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.87
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 7