6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-cyclopropylpyrimidine-2,4-diamine

• ChemBase编号: 375865
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(NC2CC2)cc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H23N7/c1-17(2,3)15-19-7-10-8-24(9-12(10)21-15)14-6-13(20-11-4-5-11)22-16(18)23-14/h6-7,11H,4-5,8-9H2,1-3H3,(H3,18,20,22,23)
• InChIKey: BFEAMIWCUTWZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-cyclopropylpyrimidine-2,4-diamine
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-cyclopropylpyrimidine-2,4-diamine
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N~4~-cyclopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.03566
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9707936
• LogD (pH = 7.4): 3.1767523
• Log P: 3.2930768
• 摩尔折射率: 97.4654 cm^3
• 极化性: 34.793846 Å^3
• 极化表面积: 92.85 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: 2
• Log P: 2.38
• LOG S: -3.61
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4