6-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 650467
• 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)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cnc2n(c1=O)c(C)ccc2)C
• InChI: InChI=1S/C20H21N5O2/c1-12(2)7-17-21-8-14-10-24(11-16(14)23-17)19(26)15-9-22-18-6-4-5-13(3)25(18)20(15)27/h4-6,8-9,12H,7,10-11H2,1-3H3
• InChIKey: KDVCCZSAXIYIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(2-isobutyl-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): 1.9587501
• LogD (pH = 7.4): 1.9588172
• Log P: 1.9588181
• 摩尔折射率: 104.1483 cm^3
• 极化性: 38.167786 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3