6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 517609
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(nc(N2Cc3c(nc(nc3)CC)C2)cc(n1)N)N1CCCC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C16H21N7/c1-2-14-18-8-11-9-23(10-12(11)19-14)15-7-13(17)20-16(21-15)22-5-3-4-6-22/h7-8H,2-6,9-10H2,1H3,(H2,17,20,21)
• InChIKey: BGOPVFUJZGHLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5894036
• LogD (pH = 7.4): 2.6746185
• Log P: 2.7515821
• 摩尔折射率: 92.9545 cm^3
• 极化性: 32.956684 Å^3
• 极化表面积: 84.06 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: 1.65
• LOG S: -2.88
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 3