(7-chloro-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 730462
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: c12c(c3cc4c(OC(C4)CN)c(c3)Cl)ncnc1[nH]cc2
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2Cl)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H13ClN4O/c16-12-5-8(3-9-4-10(6-17)21-14(9)12)13-11-1-2-18-15(11)20-7-19-13/h1-3,5,7,10H,4,6,17H2,(H,18,19,20)
• InChIKey: MKRWTHXTQKJASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-chloro-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (7-chloro-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-[7-chloro-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• Acid pKa: 13.936779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.84647304
• LogD (pH = 7.4): 0.41510215
• Log P: 2.2980804
• 摩尔折射率: 80.7232 cm^3
• 极化性: 32.838314 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.59
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2