4,6-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

• ChemBase编号: 614196
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C18H21N5/c1-11(2)5-17-20-8-14-9-23(10-16(14)22-17)18-15(7-19)12(3)6-13(4)21-18/h6,8,11H,5,9-10H2,1-4H3
• InChIKey: QWUSAZWBRMOZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
• 别名: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6872132
• LogD (pH = 7.4): 3.7230847
• Log P: 3.723562
• 摩尔折射率: 91.7077 cm^3
• 极化性: 33.971107 Å^3
• 极化表面积: 65.7 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: 2.33
• LOG S: -3.7
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3