N4,N4-diethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine

• ChemBase编号: 488162
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)CC(C)C)CC
• InChI: InChI=1S/C18H27N7/c1-5-24(6-2)16-8-17(23-18(19)22-16)25-10-13-9-20-15(7-12(3)4)21-14(13)11-25/h8-9,12H,5-7,10-11H2,1-4H3,(H2,19,22,23)
• InChIKey: MLLSBYCHZZNXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-diethyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-diethyl-6-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.015123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5765285
• LogD (pH = 7.4): 3.7131147
• Log P: 3.804247
• 摩尔折射率: 104.0603 cm^3
• 极化性: 37.357765 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6