3-[2-amino-4-methyl-6-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 622438
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(=CC1)c1ccccc1)N
• InChI: InChI=1S/C19H22N4O2/c1-13-16(7-8-17(24)25)18(22-19(20)21-13)23-11-9-15(10-12-23)14-5-3-2-4-6-14/h2-6,9H,7-8,10-12H2,1H3,(H,24,25)(H2,20,21,22)
• InChIKey: PGMSSBRAJYIJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-methyl-6-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-methyl-6-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0306215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.82527035
• LogD (pH = 7.4): 0.6925151
• Log P: 0.8150287
• 摩尔折射率: 100.0925 cm^3
• 极化性: 36.5165 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.52
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5