3,5-dimethyl-1-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-1H-pyrazole

• ChemBase编号: 672037
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-14-10-15(2)27(25-14)17-12-26(13-17)21-18-8-9-22-11-19(18)23-20(24-21)16-6-4-3-5-7-16/h3-7,10,17,22H,8-9,11-13H2,1-2H3
• InChIKey: PBFFIYVFBATOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}azetidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77043545
• LogD (pH = 7.4): 2.5284493
• Log P: 3.3237565
• 摩尔折射率: 129.3457 cm^3
• 极化性: 40.83773 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 1.5
• LOG S: -2.1
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3