1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile

• ChemBase编号: 402810
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C15H18N4O/c1-10(2)5-13-17-6-11-7-19(8-12(11)18-13)14(20)15(9-16)3-4-15/h6,10H,3-5,7-8H2,1-2H3
• InChIKey: YQKUTMVKWPNSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5664023
• LogD (pH = 7.4): 1.5664687
• Log P: 1.5664696
• 摩尔折射率: 74.5662 cm^3
• 极化性: 28.32102 Å^3
• 极化表面积: 69.88 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: 0
• Log P: -0.31
• LOG S: -2.48
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3