4,6-dimethyl-13-[2-(morpholin-4-yl)pyridin-3-yl]-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 572879
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1cccnc1N1CCOCC1)nc(cc3C)C
• InChI: InChI=1S/C20H22N6O2/c1-12-10-13(2)26-20(22-12)17-15(11-16(27)23-18(17)24-26)14-4-3-5-21-19(14)25-6-8-28-9-7-25/h3-5,10,15H,6-9,11H2,1-2H3,(H,23,24,27)
• InChIKey: SEBLRZTUJILAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-[2-(morpholin-4-yl)pyridin-3-yl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-[2-(morpholin-4-yl)pyridin-3-yl]-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-(2-morpholin-4-ylpyridin-3-yl)-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.371974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1093394
• LogD (pH = 7.4): 1.7843069
• Log P: 1.8088863
• 摩尔折射率: 118.2595 cm^3
• 极化性: 39.097523 Å^3
• 极化表面积: 84.65 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: 2.19
• LOG S: -3.83
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 2