3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 860580
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: c1(c(CNC2Cc3c(C2)cccc3)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC1Cc2c(C1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H26N4/c1-27(14-11-21-10-4-5-12-24-21)23-20(9-6-13-25-23)17-26-22-15-18-7-2-3-8-19(18)16-22/h2-10,12-13,22,26H,11,14-17H2,1H3
• InChIKey: CEWNBFPKWBGZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56077385
• LogD (pH = 7.4): 2.1925871
• Log P: 3.9544988
• 摩尔折射率: 110.8715 cm^3
• 极化性: 42.35347 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.09
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7