2,3-dimethyl-6-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 343752
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1c(nc2c(c1)cccc2)N1CCOCC1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C22H25N5O2/c1-15-23-20-14-26(13-18(20)22(28)25(15)2)12-17-11-16-5-3-4-6-19(16)24-21(17)27-7-9-29-10-8-27/h3-6,11H,7-10,12-14H2,1-2H3
• InChIKey: YMFMSMIYFOFVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(2-morpholin-4-ylquinolin-3-yl)methyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7480499
• LogD (pH = 7.4): 1.5479494
• Log P: 1.5779865
• 摩尔折射率: 113.557 cm^3
• 极化性: 43.740417 Å^3
• 极化表面积: 61.27 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: 0.35
• LOG S: -3.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3