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

• ChemBase编号: 459831
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(Cc1onc(c1)c1ccccn1)C)N
• InChI: InChI=1S/C18H20N6O3/c1-11-13(6-7-16(25)26)17(22-18(19)21-11)24(2)10-12-9-15(23-27-12)14-5-3-4-8-20-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,25,26)(H2,19,21,22)
• InChIKey: GZHVLRKQJSHLEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2295327
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.11474992
• LogD (pH = 7.4): -0.25073087
• Log P: -0.12796283
• 摩尔折射率: 100.7783 cm^3
• 极化性: 37.959496 Å^3
• 极化表面积: 131.26 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: 7
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.43
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 7