6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 795417
• 分子式: C18H15N7OS
• 平均质量: 377.423
• 单一同位素质量: 377.10587914
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1ccncc1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H15N7OS/c1-10-14-12(15(23-17(19)22-14)11-2-4-20-5-3-11)8-25(10)16(26)13-9-24-6-7-27-18(24)21-13/h2-7,9-10H,8H2,1H3,(H2,19,22,23)
• InChIKey: QYRPZCHHTPAZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.330158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3325309
• LogD (pH = 7.4): 1.3446263
• Log P: 1.3447831
• 摩尔折射率: 113.0691 cm^3
• 极化性: 38.618397 Å^3
• 极化表面积: 102.3 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 2