5-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 574572
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C17H22N6S/c18-17-21-12-5-6-23(9-14(12)24-17)16-11-7-19-8-13(11)20-15(22-16)10-3-1-2-4-10/h10,19H,1-9H2,(H2,18,21)
• InChIKey: BYFWRNXBHXDPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.75054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.95088476
• LogD (pH = 7.4): 2.5775952
• Log P: 2.8780978
• 摩尔折射率: 96.481 cm^3
• 极化性: 35.7813 Å^3
• 极化表面积: 79.96 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: 0.71
• LOG S: -1.29
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2