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

• ChemBase编号: 659089
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H24N6/c1-18(2,3)16-20-8-11-9-24(10-14(11)21-16)17-22-13-7-5-6-12(13)15(19-4)23-17/h8H,5-7,9-10H2,1-4H3,(H,19,22,23)
• InChIKey: BQPXSONLOZIKNO-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-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.407873
• LogD (pH = 7.4): 3.6910918
• Log P: 3.890701
• 摩尔折射率: 97.6977 cm^3
• 极化性: 35.336567 Å^3
• 极化表面积: 66.83 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: 3.42
• LOG S: -4.49
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3