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

• ChemBase编号: 456005
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(ncc(cn1)CN(Cc1cc2c(CN(C2)C)cc1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(C2)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H29N5/c1-24(13-17-6-7-19-15-25(2)16-20(19)10-17)14-18-11-22-21(23-12-18)26-8-4-3-5-9-26/h6-7,10-12H,3-5,8-9,13-16H2,1-2H3
• InChIKey: HXIYNIBMKZHRGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9088142
• LogD (pH = 7.4): 2.226117
• Log P: 3.0454254
• 摩尔折射率: 109.4915 cm^3
• 极化性: 41.13025 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.28
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5