N-ethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine

• ChemBase编号: 350710
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C16H22N6/c1-4-17-14-5-6-18-16(21-14)22-9-12-8-19-15(7-11(2)3)20-13(12)10-22/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,17,18,21)
• InChIKey: KUZKUAINGPLWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8371215
• LogD (pH = 7.4): 2.8423615
• Log P: 2.963009
• 摩尔折射率: 90.063 cm^3
• 极化性: 32.53837 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.95
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5