N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 731879
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CC(Nc2ccc3c(c2)OCCO3)CN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H21N5O2/c1-2-14(23-13-3-4-16-17(10-13)26-9-8-25-16)11-24(7-1)19-15-5-6-20-18(15)21-12-22-19/h3-6,10,12,14,23H,1-2,7-9,11H2,(H,20,21,22)
• InChIKey: FMIXDFUEEMCIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.562093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.81418556
• LogD (pH = 7.4): 2.2772598
• Log P: 2.471657
• 摩尔折射率: 100.9549 cm^3
• 极化性: 37.742752 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 3