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

• ChemBase编号: 772843
• 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)CCN)CC1)C)N1CCOCC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C17H27N5O2/c1-13-19-15(12-16(20-13)21-8-10-24-11-9-21)14-3-6-22(7-4-14)17(23)2-5-18/h12,14H,2-11,18H2,1H3
• InChIKey: ZRFSHEGJZQWZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1536098
• LogD (pH = 7.4): -1.416115
• Log P: 0.31018785
• 摩尔折射率: 93.8114 cm^3
• 极化性: 35.523632 Å^3
• 极化表面积: 84.58 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: -0.62
• LOG S: -2.41
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4