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

• ChemBase编号: 716955
• 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(C(=O)CNC)CC1)C)N1CCOCC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-19-15(11-16(20-13)21-7-9-24-10-8-21)14-3-5-22(6-4-14)17(23)12-18-2/h11,14,18H,3-10,12H2,1-2H3
• InChIKey: YJPBRPHTUNQKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.922598
• LogD (pH = 7.4): -0.9228058
• Log P: 0.5113084
• 摩尔折射率: 93.8866 cm^3
• 极化性: 35.523632 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.56
• LOG S: -2.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4