2-{[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase编号: 411786
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc(cc(n1)C)C1CCC1)c1c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1nc2[nH]ccc2c(c1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C18H19N5O2/c1-10-7-14(11-3-2-4-11)22-18(21-10)13-8-15(20-9-16(24)25)23-17-12(13)5-6-19-17/h5-8,11H,2-4,9H2,1H3,(H,24,25)(H2,19,20,23)
• InChIKey: JWEDBQZDHWAGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC传统名: {[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• 别名: N-[4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

理论计算性质

JChem

• Acid pKa: 3.5256786
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1222831
• LogD (pH = 7.4): -0.4280978
• Log P: 2.0294197
• 摩尔折射率: 104.7907 cm^3
• 极化性: 36.121372 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.89
• LOG S: -3.73
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5