2-{[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase编号: 540861
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2nc(ncc2CCC)C)c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: CCCc1cnc(nc1c1cc(NCC(=O)O)nc2c1cc[nH]2)C
• InChI: InChI=1S/C17H19N5O2/c1-3-4-11-8-19-10(2)21-16(11)13-7-14(20-9-15(23)24)22-17-12(13)5-6-18-17/h5-8H,3-4,9H2,1-2H3,(H,23,24)(H2,18,20,22)
• InChIKey: ZQBVTOUHHOYCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC传统名: {[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• 别名: N-[4-(2-methyl-5-propylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

理论计算性质

JChem

• Acid pKa: 3.7519326
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1367022
• LogD (pH = 7.4): -0.35413918
• Log P: 1.4824048
• 摩尔折射率: 91.8282 cm^3
• 极化性: 35.678314 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.57
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6