1-(pyrimidin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 773334
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(c2ncccn2)CC(NCc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H22N6O/c1-4-17(15-26(13-1)19-21-9-2-10-22-19)25-14-16-5-7-18(8-6-16)27-20-23-11-3-12-24-20/h2-3,5-12,17,25H,1,4,13-15H2
• InChIKey: GFUIHSDMNJEKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(pyrimidin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2-pyrimidinyl)-N-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20024773
• LogD (pH = 7.4): 1.1051239
• Log P: 2.9177625
• 摩尔折射率: 104.4962 cm^3
• 极化性: 39.66073 Å^3
• 极化表面积: 76.06 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.06
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6