4-methyl-14-[2-(pyrrolidin-1-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: 322804
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cnc(nc1)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)N1CCCC1)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C20H22N6O/c1-13-4-5-17-24-16-11-21-18(27)8-15(19(16)26(17)12-13)14-9-22-20(23-10-14)25-6-2-3-7-25/h4-5,9-10,12,15H,2-3,6-8,11H2,1H3,(H,21,27)
• InChIKey: YONZNMDOKJRGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-14-[2-(pyrrolidin-1-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-(pyrrolidin-1-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-pyrrolidin-1-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: 13.638245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60400856
• LogD (pH = 7.4): 1.1227939
• Log P: 1.1367079
• 摩尔折射率: 104.8155 cm^3
• 极化性: 38.475777 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 2