4-amino-2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 501632
• 分子式: C17H13N7
• 平均质量: 315.33202
• 单一同位素质量: 315.12324345
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C17H13N7/c18-6-12-7-21-17(23-15(12)19)24-9-13-8-20-16(22-14(13)10-24)11-4-2-1-3-5-11/h1-5,7-8H,9-10H2,(H2,19,21,23)
• InChIKey: VIJZGBBEFROJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.578894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5930245
• LogD (pH = 7.4): 2.5956783
• Log P: 2.5957122
• 摩尔折射率: 102.5528 cm^3
• 极化性: 33.675396 Å^3
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.93
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 2