4-(2-methoxyphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 729814
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-26-14-4-2-3-5-15(14)27-19(18(24)25)7-10-23(11-8-19)17-13-6-9-20-16(13)21-12-22-17/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: GCYSDRLPGDVMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5186844
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2165245
• LogD (pH = 7.4): -0.18083774
• Log P: 0.22851177
• 摩尔折射率: 99.0753 cm^3
• 极化性: 37.87131 Å^3
• 极化表面积: 100.57 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: 1.91
• LOG S: -3.12
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 5