[(2-ethylpyrimidin-4-yl)methyl][2-(1H-indol-1-yl)ethyl]methylamine

• ChemBase编号: 628897
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1(ccc2c1cccc2)CCN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N4/c1-3-18-19-10-8-16(20-18)14-21(2)12-13-22-11-9-15-6-4-5-7-17(15)22/h4-11H,3,12-14H2,1-2H3
• InChIKey: AJMNDYZFTLNLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl][2-(1H-indol-1-yl)ethyl]methylamine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl][2-(indol-1-yl)ethyl]methylamine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-2-(1H-indol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7523658
• LogD (pH = 7.4): 3.2365513
• Log P: 3.4442973
• 摩尔折射率: 90.0663 cm^3
• 极化性: 35.820236 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6