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

• ChemBase编号: 625028
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)Oc1cccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-14(3-2-7-19-12)26-18(17(24)25)5-9-23(10-6-18)16-13-4-8-20-15(13)21-11-22-16/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,24,25)(H,20,21,22)
• InChIKey: VPMFKEWZFBOSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4168959
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0381492
• LogD (pH = 7.4): -1.0795761
• Log P: -0.84828234
• 摩尔折射率: 95.0467 cm^3
• 极化性: 36.22171 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.65
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4