{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 333124
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1cnc(nc1)CCOC)C
• Canonical SMILES: COCCc1ncc(cn1)CN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-14-16-6-4-5-7-17(16)22-18(14)13-23(2)12-15-10-20-19(21-11-15)8-9-24-3/h4-7,10-11,22H,8-9,12-13H2,1-3H3
• InChIKey: NTZBDXLIROFXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-[2-(2-methoxyethyl)pyrimidin-5-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.76667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63935
• LogD (pH = 7.4): 2.2943716
• Log P: 2.6683884
• 摩尔折射率: 97.66 cm^3
• 极化性: 38.317375 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.24
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7