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

• ChemBase编号: 337549
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nc(nc(c1)C1CN(CCC(=O)N)CCC1)C)N1CCOCC1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-19-15(11-17(20-13)22-7-9-24-10-8-22)14-3-2-5-21(12-14)6-4-16(18)23/h11,14H,2-10,12H2,1H3,(H2,18,23)
• InChIKey: CGSWERDOVYMKJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.73544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2012527
• LogD (pH = 7.4): -0.35843486
• Log P: 0.78481036
• 摩尔折射率: 93.9333 cm^3
• 极化性: 35.448006 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: -1.14
• LOG S: -1.97
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5