{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 816674
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(ncc(cn1)CN(Cc1cc2c(CN(C2)C)cc1)C)c1occc1
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(C2)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H22N4O/c1-23(11-15-5-6-17-13-24(2)14-18(17)8-15)12-16-9-21-20(22-10-16)19-4-3-7-25-19/h3-10H,11-14H2,1-2H3
• InChIKey: FVQOAKSUVNCKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9906434
• LogD (pH = 7.4): 2.0702758
• Log P: 2.8010488
• 摩尔折射率: 110.7769 cm^3
• 极化性: 38.669487 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.34
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5