N4-cyclopropyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine

• ChemBase编号: 507410
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: n1c(N2Cc3c(nc(nc3)CC)C2)cc(nc1N)NC1CC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C15H19N7/c1-2-12-17-6-9-7-22(8-11(9)19-12)14-5-13(18-10-3-4-10)20-15(16)21-14/h5-6,10H,2-4,7-8H2,1H3,(H3,16,18,20,21)
• InChIKey: LDUYZFMIQTUXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-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): 0.84417456
• LogD (pH = 7.4): 2.050176
• Log P: 2.166501
• 摩尔折射率: 88.3899 cm^3
• 极化性: 31.120157 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: 1.69
• LOG S: -2.81
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4