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

• ChemBase编号: 537347
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCCN)CCC1)C)N1CCOCC1
• Canonical SMILES: NCCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-14-20-16(12-17(21-14)22-8-10-25-11-9-22)15-4-3-7-23(13-15)18(24)5-2-6-19/h12,15H,2-11,13,19H2,1H3
• InChIKey: RYXSNTJWALRUAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8341396
• LogD (pH = 7.4): -1.7761123
• Log P: 0.730427
• 摩尔折射率: 98.4124 cm^3
• 极化性: 37.360485 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: -0.39
• LOG S: -2.71
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5