2-(1H-indol-3-yl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 843976
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2nc(c3c(n2)CNC3)N(CC2OCCCC2)C)c[nH]c2c1cccc2
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C21H25N5O/c1-26(13-14-6-4-5-9-27-14)21-17-10-22-12-19(17)24-20(25-21)16-11-23-18-8-3-2-7-15(16)18/h2-3,7-8,11,14,22-23H,4-6,9-10,12-13H2,1H3
• InChIKey: OUJGFFIFJFUPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(1H-indol-3-yl)-N-methyl-N-(oxan-2-ylmethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(1H-indol-3-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.583261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4053993
• LogD (pH = 7.4): 3.0866337
• Log P: 3.523721
• 摩尔折射率: 118.0981 cm^3
• 极化性: 42.52115 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.15
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4