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

• ChemBase编号: 580819
• 分子式: C15H12ClN3OS
• 平均质量: 317.79328
• 单一同位素质量: 317.0389607
• SMILES: c12c(c3cc4c(OC(C4)CN)c(c3)Cl)ncnc1scc2
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2Cl)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H12ClN3OS/c16-12-5-8(3-9-4-10(6-17)20-14(9)12)13-11-1-2-21-15(11)19-7-18-13/h1-3,5,7,10H,4,6,17H2
• InChIKey: GBMPWPQYJBTGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10984311
• LogD (pH = 7.4): 1.1952018
• Log P: 3.0753431
• 摩尔折射率: 82.9768 cm^3
• 极化性: 33.806564 Å^3
• 极化表面积: 61.03 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: 1
• Log P: 2.28
• LOG S: -2.46
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2