2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyrimidin-4-amine

• ChemBase编号: 512743
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H22N6/c1-5-17-13-6-7-18-15(21-13)22-9-11-8-19-14(16(2,3)4)20-12(11)10-22/h6-8H,5,9-10H2,1-4H3,(H,17,18,21)
• InChIKey: AWZDRPYVMYZZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyrimidin-4-amine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyrimidin-4-amine
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2355583
• LogD (pH = 7.4): 3.2407675
• Log P: 3.361415
• 摩尔折射率: 89.9889 cm^3
• 极化性: 32.537704 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.79
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4