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

• ChemBase编号: 637322
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(nc(c1)C1CCN(CCC(=O)N)CC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-19-15(12-17(20-13)22-8-10-24-11-9-22)14-2-5-21(6-3-14)7-4-16(18)23/h12,14H,2-11H2,1H3,(H2,18,23)
• InChIKey: ZBNSPENLYVJIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• 别名: 3-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.897064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7711291
• LogD (pH = 7.4): -0.8555126
• Log P: 0.6388708
• 摩尔折射率: 94.0873 cm^3
• 极化性: 35.44838 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.64
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5