6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 409618
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c12n(c(c(n1)C)CN1Cc3c(nc(nc3c3ccccc3)N)C1)ccs2
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H18N6S/c1-12-16(25-7-8-26-19(25)21-12)11-24-9-14-15(10-24)22-18(20)23-17(14)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H2,20,22,23)
• InChIKey: DKMXSYIBTSHKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.354162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9556826
• LogD (pH = 7.4): 2.2960153
• Log P: 2.3026166
• 摩尔折射率: 115.244 cm^3
• 极化性: 39.94136 Å^3
• 极化表面积: 72.34 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: 1
• Log P: 2.48
• LOG S: -2.95
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 3