(1H-indol-4-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 351845
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c1(ncc(cn1)CNCc1c2c([nH]cc2)ccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4/c1-15-4-2-5-17(10-15)21-24-12-16(13-25-21)11-22-14-18-6-3-7-20-19(18)8-9-23-20/h2-10,12-13,22-23H,11,14H2,1H3
• InChIKey: VCAZRFWHVBOBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-4-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: (1H-indol-4-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (1H-indol-4-ylmethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 16.341257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.336388
• LogD (pH = 7.4): 3.0182486
• Log P: 4.266934
• 摩尔折射率: 112.1217 cm^3
• 极化性: 40.721386 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.98
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5