2-methoxy-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 698208
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COC)CCC1)C)N1CCOCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15(10-16(19-13)20-6-8-24-9-7-20)14-4-3-5-21(11-14)17(22)12-23-2/h10,14H,3-9,11-12H2,1-2H3
• InChIKey: YXHGGXWXYBZRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{6-[1-(methoxyacetyl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• Acid pKa: 19.831017
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5701322
• LogD (pH = 7.4): 0.93779284
• Log P: 0.9452705
• 摩尔折射率: 92.0517 cm^3
• 极化性: 34.71256 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: -0.19
• LOG S: -2.79
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4