{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[1-(pyridin-4-yl)propan-2-yl]amine

• ChemBase编号: 651334
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(ncc(cn1)CNC(Cc1ccncc1)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1ccncc1)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H22N4/c1-15-4-3-5-19(10-15)20-23-13-18(14-24-20)12-22-16(2)11-17-6-8-21-9-7-17/h3-10,13-14,16,22H,11-12H2,1-2H3
• InChIKey: MPZMJFUPTPAEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[1-(pyridin-4-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[1-(pyridin-4-yl)propan-2-yl]amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-pyridin-4-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21974863
• LogD (pH = 7.4): 1.8931804
• Log P: 3.5987623
• 摩尔折射率: 108.0521 cm^3
• 极化性: 38.144024 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.4
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6