N-benzyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 561810
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(CC(C1)c1cnccc1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H21N5/c1-2-5-16(6-3-1)9-22-20-23-10-17(11-24-20)13-25-14-19(15-25)18-7-4-8-21-12-18/h1-8,10-12,19H,9,13-15H2,(H,22,23,24)
• InChIKey: RQWBPDOGEDCCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[3-(3-pyridinyl)-1-azetidinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 摩尔折射率: 101.2683 cm^3
• 极化性: 37.903522 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46102288
• LogD (pH = 7.4): 1.9471459
• Log P: 2.1510594

Provided by Chembridge

• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -0.63