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

• ChemBase编号: 536700
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-26(13-16-10-15-4-2-3-5-19(15)27-16)21-17-11-23-12-18(17)24-20(25-21)14-6-8-22-9-7-14/h2-9,16,23H,10-13H2,1H3
• InChIKey: ODQVLJGOPSFPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-2-pyridin-4-yl-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): 0.996503
• LogD (pH = 7.4): 2.6825383
• Log P: 3.1250389
• 摩尔折射率: 115.531 cm^3
• 极化性: 40.363926 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.14
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4