3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 782219
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-6-5-7-16-21-9-14(18(27)25(12)16)17(26)24-10-13-8-22-19(20(2,3)4)23-15(13)11-24/h5-9H,10-11H2,1-4H3
• InChIKey: AICQXKITELZHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3571875
• LogD (pH = 7.4): 2.3572233
• Log P: 2.3572237
• 摩尔折射率: 104.0742 cm^3
• 极化性: 38.16713 Å^3
• 极化表面积: 78.76 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: 0
• Log P: 0.35
• LOG S: -3.46
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 2