4-{2-methyl-6-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 467858
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(c1)C1CCN(Cc2ncccn2)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-15-22-17(13-19(23-15)25-9-11-26-12-10-25)16-3-7-24(8-4-16)14-18-20-5-2-6-21-18/h2,5-6,13,16H,3-4,7-12,14H2,1H3
• InChIKey: MNPNRDACQJANHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{2-methyl-6-[1-(2-pyrimidinylmethyl)-4-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7932083
• LogD (pH = 7.4): 1.9485759
• Log P: 1.9865168
• 摩尔折射率: 102.2687 cm^3
• 极化性: 38.344612 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.05
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4