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

• ChemBase编号: 711893
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)NC(C)C
• Canonical SMILES: CC(Nc1nc(N)nc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H25N7/c1-10(2)20-13-6-14(23-16(18)22-13)24-8-11-7-19-15(17(3,4)5)21-12(11)9-24/h6-7,10H,8-9H2,1-5H3,(H3,18,20,22,23)
• InChIKey: ACXWAEAOAROEDJ-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-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N4-isopropylpyrimidine-2,4-diamine
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N~4~-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.036457
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.291208
• LogD (pH = 7.4): 3.5000124
• Log P: 3.6175716
• 摩尔折射率: 99.4216 cm^3
• 极化性: 35.517975 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: 2.9
• LOG S: -4.06
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4