6-[({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine

• ChemBase编号: 722870
• 分子式: C17H25N9
• 平均质量: 355.4407
• 单一同位素质量: 355.22329185
• SMILES: c1(nc(nc(n1)CNc1nc(nc2c1CNC2)C1CCCC1)N)N(C)C
• Canonical SMILES: Nc1nc(CNc2nc(nc3c2CNC3)C2CCCC2)nc(n1)N(C)C
• InChI: InChI=1S/C17H25N9/c1-26(2)17-23-13(22-16(18)25-17)9-20-15-11-7-19-8-12(11)21-14(24-15)10-5-3-4-6-10/h10,19H,3-9H2,1-2H3,(H,20,21,24)(H2,18,22,23,25)
• InChIKey: ZEOBAQPCBCCUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-[({2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine
• 别名: 6-{[(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.546899
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.53204036
• LogD (pH = 7.4): 2.1307557
• Log P: 2.4346576
• 摩尔折射率: 105.3435 cm^3
• 极化性: 37.289295 Å^3
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.1
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 5