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

• ChemBase编号: 418902
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)C1CCCC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-25(13-16-10-15-8-4-5-9-19(15)26-16)21-17-11-22-12-18(17)23-20(24-21)14-6-2-3-7-14/h4-5,8-9,14,16,22H,2-3,6-7,10-13H2,1H3
• InChIKey: AUVCQGKBRBJNSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1790328
• LogD (pH = 7.4): 3.7698288
• Log P: 4.071142
• 摩尔折射率: 103.5024 cm^3
• 极化性: 39.38003 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.74
• LOG S: -3.09
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4