4-{6-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine

• ChemBase编号: 402399
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCOCC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C21H30N6O/c1-4-17-13-22-15(2)25-21(17)27-7-5-6-18(14-27)19-12-20(24-16(3)23-19)26-8-10-28-11-9-26/h12-13,18H,4-11,14H2,1-3H3
• InChIKey: KORVJBFVOGFUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4221528
• LogD (pH = 7.4): 3.9319472
• Log P: 3.9909184
• 摩尔折射率: 113.07 cm^3
• 极化性: 41.485565 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.42
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4