2-methoxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 519867
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)COC)CC1)C)N1CCOCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15(11-16(19-13)20-7-9-24-10-8-20)14-3-5-21(6-4-14)17(22)12-23-2/h11,14H,3-10,12H2,1-2H3
• InChIKey: OGNRMTSINAYEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{6-[1-(methoxyacetyl)-4-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• Acid pKa: 19.83681
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.40531346
• LogD (pH = 7.4): 0.79128194
• Log P: 0.79933083
• 摩尔折射率: 92.2057 cm^3
• 极化性: 34.71268 Å^3
• 极化表面积: 67.79 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: -0.21
• LOG S: -2.77
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4