N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 827458
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c12nc(cn1CCS2)CNc1nc2c(N(CC2)c2ccccc2)cn1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N6S/c1-2-4-14(5-3-1)24-7-6-15-16(24)11-20-17(22-15)19-10-13-12-23-8-9-25-18(23)21-13/h1-5,11-12H,6-10H2,(H,19,20,22)
• InChIKey: JDAXAWYQHJTNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.351505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6752393
• LogD (pH = 7.4): 2.72634
• Log P: 2.7270212
• 摩尔折射率: 101.3851 cm^3
• 极化性: 37.472076 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4