N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 781068
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(CCCC1OCCC1)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)CCCC1CCCO1
• InChI: InChI=1S/C19H25N5O/c1-24(10-2-4-15-5-3-11-25-15)19-16-12-21-13-17(16)22-18(23-19)14-6-8-20-9-7-14/h6-9,15,21H,2-5,10-13H2,1H3
• InChIKey: AWXNWIAEKMRBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[3-(oxolan-2-yl)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-(4-pyridinyl)-N-[3-(tetrahydro-2-furanyl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16978432
• LogD (pH = 7.4): 1.8560679
• Log P: 2.299115
• 摩尔折射率: 109.7637 cm^3
• 极化性: 38.224636 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.22
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6