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

• ChemBase编号: 624246
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)CCCN)CC1)C)N1CCOCC1
• Canonical SMILES: NCCCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-14-20-16(13-17(21-14)22-9-11-25-12-10-22)15-4-7-23(8-5-15)18(24)3-2-6-19/h13,15H,2-12,19H2,1H3
• InChIKey: JGUKRNWZIOXABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-amino-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: (4-{4-[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): -2.9989026
• LogD (pH = 7.4): -1.9226232
• Log P: 0.5844874
• 摩尔折射率: 98.5664 cm^3
• 极化性: 37.360603 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: -0.41
• LOG S: -2.69
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5