4-{6-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine

• ChemBase编号: 631276
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(nc(c1)C1CN(c2cc(ncn2)OC)CCC1)C)N1CCOCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-14-22-16(10-18(23-14)24-6-8-27-9-7-24)15-4-3-5-25(12-15)17-11-19(26-2)21-13-20-17/h10-11,13,15H,3-9,12H2,1-2H3
• InChIKey: HJWKWTKAXJNPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(6-methoxy-4-pyrimidinyl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.911242
• LogD (pH = 7.4): 2.8606849
• Log P: 2.9009664
• 摩尔折射率: 105.5801 cm^3
• 极化性: 38.659798 Å^3
• 极化表面积: 76.5 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: 1.2
• LOG S: -2.93
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 4