4-methyl-14-[2-(pyridin-2-yl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 438095
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)c1ccccn1)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C21H18N6O/c1-13-5-6-18-26-17-11-23-19(28)8-15(20(17)27(18)12-13)14-9-24-21(25-10-14)16-4-2-3-7-22-16/h2-7,9-10,12,15H,8,11H2,1H3,(H,23,28)
• InChIKey: PPASQEDZYRVPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-14-[2-(pyridin-2-yl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 4-methyl-14-[2-(pyridin-2-yl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 8-methyl-5-(2-pyridin-2-ylpyrimidin-5-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.673964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1730766
• LogD (pH = 7.4): 1.6999012
• Log P: 1.7139249
• 摩尔折射率: 115.7821 cm^3
• 极化性: 40.077984 Å^3
• 极化表面积: 85.07 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: 0.39
• LOG S: -2.24
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 2