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

• ChemBase编号: 841177
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n12c(nnc1cccc2)C1CCN(c2nc(nc(c2CCC(=O)O)C)N)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)c1nnc2n1cccc2)N
• InChI: InChI=1S/C19H23N7O2/c1-12-14(5-6-16(27)28)18(22-19(20)21-12)25-10-7-13(8-11-25)17-24-23-15-4-2-3-9-26(15)17/h2-4,9,13H,5-8,10-11H2,1H3,(H,27,28)(H2,20,21,22)
• InChIKey: OUTBLXJLHOHNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.081733
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1176964
• LogD (pH = 7.4): -1.2408433
• Log P: -1.1269318
• 摩尔折射率: 108.9424 cm^3
• 极化性: 38.736988 Å^3
• 极化表面积: 122.53 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: 2
• Log P: 1.42
• LOG S: -4.01
• 极化表面积: 122.53 Å^2
• 可自由旋转的化学键: 5